1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one

C23H32ClN7O — CID 118411031

IUPAC1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CCC(Nc3nc(Nc4cc(C5CC5)[nH]n4)ncc3Cl)CC2)CC1
InChIInChI=1S/C23H32ClN7O/c1-2-20(32)31-11-9-23(10-12-31)7-5-16(6-8-23)26-21-17(24)14-25-22(28-21)27-19-13-18(29-30-19)15-3-4-15/h13-16H,2-12H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyMKPXRJUSONTPBK-UHFFFAOYSA-N
MW458.01 g/mol
LogP4.85
Rot. Bonds6

About 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one

1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one (PubChem CID 118411031) has the molecular formula C23H32ClN7O and a molecular weight of 458.01 g/mol. Its IUPAC name is 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
PubChem CID118411031
Molecular FormulaC23H32ClN7O
Molecular Weight458.01 g/mol
Exact Mass457.24
IUPAC Name1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CCC(Nc3nc(Nc4cc(C5CC5)[nH]n4)ncc3Cl)CC2)CC1
InChIInChI=1S/C23H32ClN7O/c1-2-20(32)31-11-9-23(10-12-31)7-5-16(6-8-23)26-21-17(24)14-25-22(28-21)27-19-13-18(29-30-19)15-3-4-15/h13-16H,2-12H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyMKPXRJUSONTPBK-UHFFFAOYSA-N
XLogP4.85
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one with MolForge

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Related Compounds

1-[5-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 118390098
3-[9-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-3-azaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
CID 118183015
4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-propylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[5-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one;1-[9-[[5-chloro-2-[(1-methylimidazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one;3-[5-[[5-chloro-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
CID 157382432
4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 58169209
3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile
CID 118394418
4-N-(3-azaspiro[5.5]undecan-9-yl)-5-chloro-2-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
CID 118390037
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
1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone
CID 118394037
1-[4-[(2R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carbonyl]piperazin-1-yl]propan-1-one
CID 118627799
1-[4-[(2S)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carbonyl]piperazin-1-yl]propan-1-one
CID 118627777
4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
CID 25263883
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043

Frequently Asked Questions

What is the IUPAC name of 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
The IUPAC name of 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one (CID 118411031) is 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one.
What is the SMILES notation for 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
The canonical SMILES for 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one is CCC(=O)N1CCC2(CCC(Nc3nc(Nc4cc(C5CC5)[nH]n4)ncc3Cl)CC2)CC1.
What is the InChIKey of 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
The InChIKey is MKPXRJUSONTPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O/c1-2-20(32)31-11-9-23(10-12-31)7-5-16(6-8-23)26-21-17(24)14-25-22(28-21)27-19-13-18(29-30-19)15-3-4-15/h13-16H,2-12H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one has a molecular weight of 458.01 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one is sourced from PubChem (CID 118411031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).