5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one

C27H30N6O — CID 137407705

IUPAC5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2ccccc2)CC2(CN(c3cnc(-c4ccncc4)nc3)C(=O)N2CC2CC2)C1
InChIInChI=1S/C27H30N6O/c1-31(2)27(22-6-4-3-5-7-22)17-26(18-27)19-32(25(34)33(26)16-20-8-9-20)23-14-29-24(30-15-23)21-10-12-28-13-11-21/h3-7,10-15,20H,8-9,16-19H2,1-2H3
InChIKeyUAFLSDJWVNKPSN-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.18
Rot. Bonds6

About 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one

5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 137407705) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one
PubChem CID137407705
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2ccccc2)CC2(CN(c3cnc(-c4ccncc4)nc3)C(=O)N2CC2CC2)C1
InChIInChI=1S/C27H30N6O/c1-31(2)27(22-6-4-3-5-7-22)17-26(18-27)19-32(25(34)33(26)16-20-8-9-20)23-14-29-24(30-15-23)21-10-12-28-13-11-21/h3-7,10-15,20H,8-9,16-19H2,1-2H3
InChIKeyUAFLSDJWVNKPSN-UHFFFAOYSA-N
XLogP4.18
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one (CID 137407705) is 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one is CN(C)C1(c2ccccc2)CC2(CN(c3cnc(-c4ccncc4)nc3)C(=O)N2CC2CC2)C1.
What is the InChIKey of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is UAFLSDJWVNKPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-31(2)27(22-6-4-3-5-7-22)17-26(18-27)19-32(25(34)33(26)16-20-8-9-20)23-14-29-24(30-15-23)21-10-12-28-13-11-21/h3-7,10-15,20H,8-9,16-19H2,1-2H3.
What are the key properties of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one?
5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 454.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-2-(dimethylamino)-2-phenyl-7-(2-pyridin-4-ylpyrimidin-5-yl)-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137407705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).