(6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile

C99H104N18O6S — CID 159939730

About (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile

(6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile (PubChem CID 159939730) has the molecular formula C99H104N18O6S and a molecular weight of 1674.11 g/mol. Its IUPAC name is (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile
• PubChem CID: 159939730
• Molecular Formula: C99H104N18O6S
• Molecular Weight: 1674.11 g/mol
• Exact Mass: 1672.81
• IUPAC Name: (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile
• SMILES: CN1C(=O)C[C@@](C)(c2ccc3c(cnn3CC3CC3)c2)N=C1N.CN1C(=O)[C@@H](C(CC(=O)/C=C/c2ccccc2)c2ccccc2)[C@@](C)(c2ccc3cn(C)nc3c2)N=C1N.CN1C(=O)[C@H](C(CC(=O)/C=C/c2ccccc2)c2ccccc2)[C@@](C)(c2ccc3cn(C)nc3c2)N=C1N.[H]/N=C1/CC(c2cc(-c3cccc(C#N)c3)cs2)(C(C)C)CC(=O)N1C
• InChI: InChI=1S/2C31H31N5O2.C20H21N3OS.C17H21N5O/c2*1-31(24-16-15-23-20-35(2)34-27(23)18-24)28(29(38)36(3)30(32)33-31)26(22-12-8-5-9-13-22)19-25(37)17-14-21-10-6-4-7-11-21;1-13(2)20(9-18(22)23(3)19(24)10-20)17-8-16(12-25-17)15-6-4-5-14(7-15)11-21;1-17(8-15(23)21(2)16(18)20-17)13-5-6-14-12(7-13)9-19-22(14)10-11-3-4-11/h2*4-18,20,26,28H,19H2,1-3H3,(H2,32,33);4-8,12-13,22H,9-10H2,1-3H3;5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,20)/b2*17-14+;22-18-;/t26?,28-,31+;26?,28-,31-;;17-/m01.0/s1
• InChIKey: OASIPWDYRPGBPP-BFIYNELTSA-N
• XLogP: 15.54
• TPSA: 331.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.11
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile?

The IUPAC name of (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile (CID 159939730) is (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile.

What is the SMILES notation for (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile?

The canonical SMILES for (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2ccc3c(cnn3CC3CC3)c2)N=C1N.CN1C(=O)[C@@H](C(CC(=O)/C=C/c2ccccc2)c2ccccc2)[C@@](C)(c2ccc3cn(C)nc3c2)N=C1N.CN1C(=O)[C@H](C(CC(=O)/C=C/c2ccccc2)c2ccccc2)[C@@](C)(c2ccc3cn(C)nc3c2)N=C1N.[H]/N=C1/CC(c2cc(-c3cccc(C#N)c3)cs2)(C(C)C)CC(=O)N1C.

What is the InChIKey of (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile?

The InChIKey is OASIPWDYRPGBPP-BFIYNELTSA-N. The full InChI is InChI=1S/2C31H31N5O2.C20H21N3OS.C17H21N5O/c2*1-31(24-16-15-23-20-35(2)34-27(23)18-24)28(29(38)36(3)30(32)33-31)26(22-12-8-5-9-13-22)19-25(37)17-14-21-10-6-4-7-11-21;1-13(2)20(9-18(22)23(3)19(24)10-20)17-8-16(12-25-17)15-6-4-5-14(7-15)11-21;1-17(8-15(23)21(2)16(18)20-17)13-5-6-14-12(7-13)9-19-22(14)10-11-3-4-11/h2*4-18,20,26,28H,19H2,1-3H3,(H2,32,33);4-8,12-13,22H,9-10H2,1-3H3;5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,20)/b2*17-14+;22-18-;/t26?,28-,31+;26?,28-,31-;;17-/m01.0/s1.

What are the key properties of (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile?

(6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile has a molecular weight of 1674.11 g/mol, XLogP of 15.54, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-5H-pyrimidin-4-one;3-[5-(2-imino-1-methyl-6-oxo-4-propan-2-ylpiperidin-4-yl)thiophen-3-yl]benzonitrile is sourced from PubChem (CID 159939730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).