1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one

C19H26ClN7O — CID 118411017

IUPAC1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one
SMILESCCC(=O)N1CC(Nc2nc(Nc3cnn(C)c3)ncc2Cl)C2(CCCC2)C1
InChIInChI=1S/C19H26ClN7O/c1-3-16(28)27-11-15(19(12-27)6-4-5-7-19)24-17-14(20)9-21-18(25-17)23-13-8-22-26(2)10-13/h8-10,15H,3-7,11-12H2,1-2H3,(H2,21,23,24,25)
InChIKeyVTSUZOWTOUAVLC-UHFFFAOYSA-N
MW403.92 g/mol
LogP3.20
Rot. Bonds5

About 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one

1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one (PubChem CID 118411017) has the molecular formula C19H26ClN7O and a molecular weight of 403.92 g/mol. Its IUPAC name is 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one
PubChem CID118411017
Molecular FormulaC19H26ClN7O
Molecular Weight403.92 g/mol
Exact Mass403.19
IUPAC Name1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one
SMILESCCC(=O)N1CC(Nc2nc(Nc3cnn(C)c3)ncc2Cl)C2(CCCC2)C1
InChIInChI=1S/C19H26ClN7O/c1-3-16(28)27-11-15(19(12-27)6-4-5-7-19)24-17-14(20)9-21-18(25-17)23-13-8-22-26(2)10-13/h8-10,15H,3-7,11-12H2,1-2H3,(H2,21,23,24,25)
InChIKeyVTSUZOWTOUAVLC-UHFFFAOYSA-N
XLogP3.20
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one?
The IUPAC name of 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one (CID 118411017) is 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one?
The canonical SMILES for 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one is CCC(=O)N1CC(Nc2nc(Nc3cnn(C)c3)ncc2Cl)C2(CCCC2)C1.
What is the InChIKey of 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one?
The InChIKey is VTSUZOWTOUAVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7O/c1-3-16(28)27-11-15(19(12-27)6-4-5-7-19)24-17-14(20)9-21-18(25-17)23-13-8-22-26(2)10-13/h8-10,15H,3-7,11-12H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one?
1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one has a molecular weight of 403.92 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one is sourced from PubChem (CID 118411017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).