9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid

C20H28ClN7O2 — CID 118394401

IUPAC9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)O)CC2
InChIInChI=1S/C20H28ClN7O2/c1-26-13-14(11-23-26)24-18-22-12-16(21)17(25-18)27(2)15-3-5-20(6-4-15)7-9-28(10-8-20)19(29)30/h11-13,15H,3-10H2,1-2H3,(H,29,30)(H,22,24,25)
InChIKeyKWRXUYUQSPPCQH-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.75
Rot. Bonds4

About 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid

9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 118394401) has the molecular formula C20H28ClN7O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID118394401
Molecular FormulaC20H28ClN7O2
Molecular Weight433.94 g/mol
Exact Mass433.20
IUPAC Name9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESCN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)O)CC2
InChIInChI=1S/C20H28ClN7O2/c1-26-13-14(11-23-26)24-18-22-12-16(21)17(25-18)27(2)15-3-5-20(6-4-15)7-9-28(10-8-20)19(29)30/h11-13,15H,3-10H2,1-2H3,(H,29,30)(H,22,24,25)
InChIKeyKWRXUYUQSPPCQH-UHFFFAOYSA-N
XLogP3.75
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate
CID 118390068
3-[8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
CID 118390083
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043
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
[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclopropyl)methanone
CID 155454998
1-[3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122447739
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71610821
5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyridine-4-carboxylic acid
CID 114919233
4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203647
[3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxycyclohexyl]carbamic acid
CID 121482338
1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470541
(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-methyl-2-phenylacetamide
CID 71240083

Frequently Asked Questions

What is the IUPAC name of 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid (CID 118394401) is 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid is CN(c1nc(Nc2cnn(C)c2)ncc1Cl)C1CCC2(CC1)CCN(C(=O)O)CC2.
What is the InChIKey of 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is KWRXUYUQSPPCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O2/c1-26-13-14(11-23-26)24-18-22-12-16(21)17(25-18)27(2)15-3-5-20(6-4-15)7-9-28(10-8-20)19(29)30/h11-13,15H,3-10H2,1-2H3,(H,29,30)(H,22,24,25).
What are the key properties of 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid?
9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 433.94 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 118394401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).