1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one

C18H24ClN7O — CID 118411006

IUPAC1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
SMILESCCC(=O)N1CC2CC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2C1
InChIInChI=1S/C18H24ClN7O/c1-3-16(27)26-8-11-4-13(5-12(11)9-26)22-17-15(19)7-20-18(24-17)23-14-6-21-25(2)10-14/h6-7,10-13H,3-5,8-9H2,1-2H3,(H2,20,22,23,24)
InChIKeyLBZJOSOYGPTVDQ-UHFFFAOYSA-N
MW389.89 g/mol
LogP2.67
Rot. Bonds5

About 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one

1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one (PubChem CID 118411006) has the molecular formula C18H24ClN7O and a molecular weight of 389.89 g/mol. Its IUPAC name is 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
PubChem CID118411006
Molecular FormulaC18H24ClN7O
Molecular Weight389.89 g/mol
Exact Mass389.17
IUPAC Name1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
SMILESCCC(=O)N1CC2CC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2C1
InChIInChI=1S/C18H24ClN7O/c1-3-16(27)26-8-11-4-13(5-12(11)9-26)22-17-15(19)7-20-18(24-17)23-14-6-21-25(2)10-14/h6-7,10-13H,3-5,8-9H2,1-2H3,(H2,20,22,23,24)
InChIKeyLBZJOSOYGPTVDQ-UHFFFAOYSA-N
XLogP2.67
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one?
The IUPAC name of 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one (CID 118411006) is 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one is CCC(=O)N1CC2CC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2C1.
What is the InChIKey of 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one?
The InChIKey is LBZJOSOYGPTVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O/c1-3-16(27)26-8-11-4-13(5-12(11)9-26)22-17-15(19)7-20-18(24-17)23-14-6-21-25(2)10-14/h6-7,10-13H,3-5,8-9H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one?
1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one has a molecular weight of 389.89 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one is sourced from PubChem (CID 118411006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).