3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one

C23H29N7O2 — CID 146383438

IUPAC3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one
SMILESCNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C3=C[C@@]4(O)CCCC[C@H]4N3)cnn12
InChIInChI=1S/C23H29N7O2/c1-14(2)29-10-6-7-16(22(29)31)27-19-11-20(24-3)30-21(28-19)15(13-25-30)17-12-23(32)9-5-4-8-18(23)26-17/h6-7,10-14,18,24,26,32H,4-5,8-9H2,1-3H3,(H,27,28)/t18-,23+/m1/s1
InChIKeyDDYWPLVPSCOUPK-JPYJTQIMSA-N
MW435.53 g/mol
LogP2.88
Rot. Bonds5

About 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one

3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one (PubChem CID 146383438) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one
PubChem CID146383438
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one
SMILESCNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C3=C[C@@]4(O)CCCC[C@H]4N3)cnn12
InChIInChI=1S/C23H29N7O2/c1-14(2)29-10-6-7-16(22(29)31)27-19-11-20(24-3)30-21(28-19)15(13-25-30)17-12-23(32)9-5-4-8-18(23)26-17/h6-7,10-14,18,24,26,32H,4-5,8-9H2,1-3H3,(H,27,28)/t18-,23+/m1/s1
InChIKeyDDYWPLVPSCOUPK-JPYJTQIMSA-N
XLogP2.88
TPSA108.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one (CID 146383438) is 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one is CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C3=C[C@@]4(O)CCCC[C@H]4N3)cnn12.
What is the InChIKey of 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one?
The InChIKey is DDYWPLVPSCOUPK-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-14(2)29-10-6-7-16(22(29)31)27-19-11-20(24-3)30-21(28-19)15(13-25-30)17-12-23(32)9-5-4-8-18(23)26-17/h6-7,10-14,18,24,26,32H,4-5,8-9H2,1-3H3,(H,27,28)/t18-,23+/m1/s1.
What are the key properties of 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one?
3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one has a molecular weight of 435.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3aS,7aR)-3a-hydroxy-1,4,5,6,7,7a-hexahydroindol-2-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 146383438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).