2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine

C23H29N5O — CID 97454114

IUPAC2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCCc1nc2c(N3CCC4(CC3)C[C@@H](c3ccccc3)CN(C)C4)ncnc2o1
InChIInChI=1S/C23H29N5O/c1-3-19-26-20-21(24-16-25-22(20)29-19)28-11-9-23(10-12-28)13-18(14-27(2)15-23)17-7-5-4-6-8-17/h4-8,16,18H,3,9-15H2,1-2H3/t18-/m1/s1
InChIKeyDJQYAQIQQSYSIA-GOSISDBHSA-N
MW391.52 g/mol
LogP3.89
Rot. Bonds3

About 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine

2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine (PubChem CID 97454114) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine
PubChem CID97454114
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCCc1nc2c(N3CCC4(CC3)C[C@@H](c3ccccc3)CN(C)C4)ncnc2o1
InChIInChI=1S/C23H29N5O/c1-3-19-26-20-21(24-16-25-22(20)29-19)28-11-9-23(10-12-28)13-18(14-27(2)15-23)17-7-5-4-6-8-17/h4-8,16,18H,3,9-15H2,1-2H3/t18-/m1/s1
InChIKeyDJQYAQIQQSYSIA-GOSISDBHSA-N
XLogP3.89
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine (CID 97454114) is 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine is CCc1nc2c(N3CCC4(CC3)C[C@@H](c3ccccc3)CN(C)C4)ncnc2o1.
What is the InChIKey of 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
The InChIKey is DJQYAQIQQSYSIA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N5O/c1-3-19-26-20-21(24-16-25-22(20)29-19)28-11-9-23(10-12-28)13-18(14-27(2)15-23)17-7-5-4-6-8-17/h4-8,16,18H,3,9-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine has a molecular weight of 391.52 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 97454114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).