5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one

C21H27N5O2 — CID 68995117

IUPAC5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(N)c2cnc(NC3CCC(C(C)(C)O)CC3)nc2n(C2=CC=C2)c1=O
InChIInChI=1S/C21H27N5O2/c1-12-17(22)16-11-23-20(24-14-9-7-13(8-10-14)21(2,3)28)25-18(16)26(19(12)27)15-5-4-6-15/h4-6,11,13-14,28H,7-10,22H2,1-3H3,(H,23,24,25)
InChIKeyJJQVTNURHJRPRQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.83
Rot. Bonds4

About 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one

5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 68995117) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID68995117
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(N)c2cnc(NC3CCC(C(C)(C)O)CC3)nc2n(C2=CC=C2)c1=O
InChIInChI=1S/C21H27N5O2/c1-12-17(22)16-11-23-20(24-14-9-7-13(8-10-14)21(2,3)28)25-18(16)26(19(12)27)15-5-4-6-15/h4-6,11,13-14,28H,7-10,22H2,1-3H3,(H,23,24,25)
InChIKeyJJQVTNURHJRPRQ-UHFFFAOYSA-N
XLogP2.83
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one (CID 68995117) is 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one is Cc1c(N)c2cnc(NC3CCC(C(C)(C)O)CC3)nc2n(C2=CC=C2)c1=O.
What is the InChIKey of 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JJQVTNURHJRPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-12-17(22)16-11-23-20(24-14-9-7-13(8-10-14)21(2,3)28)25-18(16)26(19(12)27)15-5-4-6-15/h4-6,11,13-14,28H,7-10,22H2,1-3H3,(H,23,24,25).
What are the key properties of 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one?
5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 381.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(cyclobutadienyl)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]-6-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 68995117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).