(5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C29H39FN6O — CID 178025888

About (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

(5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 178025888) has the molecular formula C29H39FN6O and a molecular weight of 506.67 g/mol. Its IUPAC name is (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
• PubChem CID: 178025888
• Molecular Formula: C29H39FN6O
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.32
• IUPAC Name: (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
• SMILES: C[C@H]1CCC(Cc2nc(CC[C@@]34CCCN3CC(F)C4)nc(N(C)C)c2CO)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C29H39FN6O/c1-18-5-6-19(27-21(18)7-8-24(32)22(27)15-31)13-25-23(17-37)28(35(2)3)34-26(33-25)9-11-29-10-4-12-36(29)16-20(30)14-29/h7-8,18-20,37H,4-6,9-14,16-17,32H2,1-3H3/t18-,19?,20?,29+/m0/s1
• InChIKey: HMOPTRWCNNTDGC-UALPGNCMSA-N
• XLogP: 4.22
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?

The IUPAC name of (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 178025888) is (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

What is the SMILES notation for (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?

The canonical SMILES for (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is C[C@H]1CCC(Cc2nc(CC[C@@]34CCCN3CC(F)C4)nc(N(C)C)c2CO)c2c1ccc(N)c2C#N.

What is the InChIKey of (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?

The InChIKey is HMOPTRWCNNTDGC-UALPGNCMSA-N. The full InChI is InChI=1S/C29H39FN6O/c1-18-5-6-19(27-21(18)7-8-24(32)22(27)15-31)13-25-23(17-37)28(35(2)3)34-26(33-25)9-11-29-10-4-12-36(29)16-20(30)14-29/h7-8,18-20,37H,4-6,9-14,16-17,32H2,1-3H3/t18-,19?,20?,29+/m0/s1.

What are the key properties of (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?

(5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 506.67 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-amino-8-[[6-(dimethylamino)-2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-5-(hydroxymethyl)pyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 178025888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).