1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one

C23H31N7O2 — CID 89304086

IUPAC1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
SMILESC=Cc1ccnc(Nc2cc(N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)n1
InChIInChI=1S/C23H31N7O2/c1-4-17-7-9-25-23(26-17)27-19-13-18(24)22(28-21(19)16-5-6-16)29-10-11-30(15(2)14-29)20(31)8-12-32-3/h4,7,9,13,15-16H,1,5-6,8,10-12,14,24H2,2-3H3,(H,25,26,27)/t15-/m1/s1
InChIKeyMAPBDEWOGNEQRI-OAHLLOKOSA-N
MW437.55 g/mol
LogP2.79
Rot. Bonds8

About 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one

1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 89304086) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
PubChem CID89304086
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
SMILESC=Cc1ccnc(Nc2cc(N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)n1
InChIInChI=1S/C23H31N7O2/c1-4-17-7-9-25-23(26-17)27-19-13-18(24)22(28-21(19)16-5-6-16)29-10-11-30(15(2)14-29)20(31)8-12-32-3/h4,7,9,13,15-16H,1,5-6,8,10-12,14,24H2,2-3H3,(H,25,26,27)/t15-/m1/s1
InChIKeyMAPBDEWOGNEQRI-OAHLLOKOSA-N
XLogP2.79
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R)-4-[3-amino-6-cyclopropyl-5-(6-ethenyl-3-pyridinyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300162
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(2-ethenyl-1,8-naphthyridin-4-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300101
6-cyclopropyl-5-[(2-ethenyl-4-pyridinyl)-methylamino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 86728570
1-[(2R)-4-[3-amino-6-cyclopropyl-5-[2-[(E)-2-(2-ethenylquinoxalin-5-yl)ethenyl]quinoxalin-5-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300123
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(2-ethenylquinazolin-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 89300134
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
N-[4-[5-amino-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 71135450
1-[(2R)-4-[3-amino-6-cyclopropyl-5-(2-ethenyl-1,8-naphthyridin-4-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-3-hydroxypropan-1-one
CID 89304698
6-cyclopropyl-5-[(5-ethenylpyridazin-3-yl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123750237
6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288290
1-[(2R)-4-(3-amino-6-cyclopropyl-5-quinolin-5-yl-2-pyridinyl)-2-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 71136820
6-cyclopropyl-5-(2-ethenyl-1,7-naphthyridin-4-yl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288182

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one (CID 89304086) is 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one is C=Cc1ccnc(Nc2cc(N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)n1.
What is the InChIKey of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?
The InChIKey is MAPBDEWOGNEQRI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-4-17-7-9-25-23(26-17)27-19-13-18(24)22(28-21(19)16-5-6-16)29-10-11-30(15(2)14-29)20(31)8-12-32-3/h4,7,9,13,15-16H,1,5-6,8,10-12,14,24H2,2-3H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one?
1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 437.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[3-amino-6-cyclopropyl-5-[(4-ethenylpyrimidin-2-yl)amino]-2-pyridinyl]-2-methylpiperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 89304086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).