[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde

C35H56N6O3 — CID 145014708

IUPAC[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde
SMILESC=O.C=O.CC.CC.CC.Cc1ccc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](N)C5(CC5)C4)c(C)cn3n2)c1
InChIInChI=1S/C27H34N6O.3C2H6.2CH2O/c1-17-7-8-18(2)20(12-17)26(34)32-11-5-4-6-22(32)21-13-24-29-25(19(3)14-33(24)30-21)31-15-23(28)27(16-31)9-10-27;5*1-2/h7-8,12-14,22-23H,4-6,9-11,15-16,28H2,1-3H3;3*1-2H3;2*1H2/t22-,23+;;;;;/m0...../s1
InChIKeyQTINDICCRORYNK-FSKUKZQNSA-N
MW608.87 g/mol
LogP6.66
Rot. Bonds3

About [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde

[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde (PubChem CID 145014708) has the molecular formula C35H56N6O3 and a molecular weight of 608.87 g/mol. Its IUPAC name is [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde.

Molecular Properties

Compound Name[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde
PubChem CID145014708
Molecular FormulaC35H56N6O3
Molecular Weight608.87 g/mol
Exact Mass608.44
IUPAC Name[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde
SMILESC=O.C=O.CC.CC.CC.Cc1ccc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](N)C5(CC5)C4)c(C)cn3n2)c1
InChIInChI=1S/C27H34N6O.3C2H6.2CH2O/c1-17-7-8-18(2)20(12-17)26(34)32-11-5-4-6-22(32)21-13-24-29-25(19(3)14-33(24)30-21)31-15-23(28)27(16-31)9-10-27;5*1-2/h7-8,12-14,22-23H,4-6,9-11,15-16,28H2,1-3H3;3*1-2H3;2*1H2/t22-,23+;;;;;/m0...../s1
InChIKeyQTINDICCRORYNK-FSKUKZQNSA-N
XLogP6.66
TPSA113.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde?
The IUPAC name of [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde (CID 145014708) is [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde.
What is the SMILES notation for [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde?
The canonical SMILES for [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde is C=O.C=O.CC.CC.CC.Cc1ccc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](N)C5(CC5)C4)c(C)cn3n2)c1.
What is the InChIKey of [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde?
The InChIKey is QTINDICCRORYNK-FSKUKZQNSA-N. The full InChI is InChI=1S/C27H34N6O.3C2H6.2CH2O/c1-17-7-8-18(2)20(12-17)26(34)32-11-5-4-6-22(32)21-13-24-29-25(19(3)14-33(24)30-21)31-15-23(28)27(16-31)9-10-27;5*1-2/h7-8,12-14,22-23H,4-6,9-11,15-16,28H2,1-3H3;3*1-2H3;2*1H2/t22-,23+;;;;;/m0...../s1.
What are the key properties of [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde?
[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde has a molecular weight of 608.87 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde is sourced from PubChem (CID 145014708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).