1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

C31H40N10O2 — CID 144695535

IUPAC1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOCCn1cc(-c2ccc(-n3cnc4cnc(N[C@@H]5C[C@@]56CCN(C(=O)CCN5CCN(C)CC5)C6)nc43)cc2)cn1
InChIInChI=1S/C31H40N10O2/c1-37-11-13-38(14-12-37)9-7-28(42)39-10-8-31(21-39)17-27(31)35-30-32-19-26-29(36-30)41(22-33-26)25-5-3-23(4-6-25)24-18-34-40(20-24)15-16-43-2/h3-6,18-20,22,27H,7-17,21H2,1-2H3,(H,32,35,36)/t27-,31-/m1/s1
InChIKeyWILQZVSWEGJMCD-DLFZDVPBSA-N
MW584.73 g/mol
LogP2.37
Rot. Bonds10

About 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 144695535) has the molecular formula C31H40N10O2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID144695535
Molecular FormulaC31H40N10O2
Molecular Weight584.73 g/mol
Exact Mass584.33
IUPAC Name1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOCCn1cc(-c2ccc(-n3cnc4cnc(N[C@@H]5C[C@@]56CCN(C(=O)CCN5CCN(C)CC5)C6)nc43)cc2)cn1
InChIInChI=1S/C31H40N10O2/c1-37-11-13-38(14-12-37)9-7-28(42)39-10-8-31(21-39)17-27(31)35-30-32-19-26-29(36-30)41(22-33-26)25-5-3-23(4-6-25)24-18-34-40(20-24)15-16-43-2/h3-6,18-20,22,27H,7-17,21H2,1-2H3,(H,32,35,36)/t27-,31-/m1/s1
InChIKeyWILQZVSWEGJMCD-DLFZDVPBSA-N
XLogP2.37
TPSA109.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

carbamic acid;N-cyclopentyl-9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-amine
CID 122684253
trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389679
carbamic acid;N-cyclopentyl-3-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-pyridinyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129094385
trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 86279585
(1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 144695421
3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 90391637
tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate
CID 90389992
4-(1-ethylpyrazol-4-yl)-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 125445471
6-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-7H-indolizin-8-one
CID 162134959
(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130364554
1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622537
1-(2-methoxyethyl)-4-[4-(4-methoxyphenoxy)phenyl]pyrazole
CID 166333732

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one (CID 144695535) is 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is COCCn1cc(-c2ccc(-n3cnc4cnc(N[C@@H]5C[C@@]56CCN(C(=O)CCN5CCN(C)CC5)C6)nc43)cc2)cn1.
What is the InChIKey of 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is WILQZVSWEGJMCD-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H40N10O2/c1-37-11-13-38(14-12-37)9-7-28(42)39-10-8-31(21-39)17-27(31)35-30-32-19-26-29(36-30)41(22-33-26)25-5-3-23(4-6-25)24-18-34-40(20-24)15-16-43-2/h3-6,18-20,22,27H,7-17,21H2,1-2H3,(H,32,35,36)/t27-,31-/m1/s1.
What are the key properties of 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one?
1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 584.73 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]-5-azaspiro[2.4]heptan-5-yl]-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 144695535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).