7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one

C21H25N5O2 — CID 66959326

IUPAC7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)N)cc3)nc(NC3CCOC3)c2c1=O
InChIInChI=1S/C21H25N5O2/c1-21(2,22)14-6-4-13(5-7-14)16-10-17-18(20(27)26(3)12-23-17)19(25-16)24-15-8-9-28-11-15/h4-7,10,12,15H,8-9,11,22H2,1-3H3,(H,24,25)
InChIKeyIZMDUQFILVUHPI-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.39
Rot. Bonds4

About 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959326) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959326
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)N)cc3)nc(NC3CCOC3)c2c1=O
InChIInChI=1S/C21H25N5O2/c1-21(2,22)14-6-4-13(5-7-14)16-10-17-18(20(27)26(3)12-23-17)19(25-16)24-15-8-9-28-11-15/h4-7,10,12,15H,8-9,11,22H2,1-3H3,(H,24,25)
InChIKeyIZMDUQFILVUHPI-UHFFFAOYSA-N
XLogP2.39
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66959326) is 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)N)cc3)nc(NC3CCOC3)c2c1=O.
What is the InChIKey of 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IZMDUQFILVUHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-21(2,22)14-6-4-13(5-7-14)16-10-17-18(20(27)26(3)12-23-17)19(25-16)24-15-8-9-28-11-15/h4-7,10,12,15H,8-9,11,22H2,1-3H3,(H,24,25).
What are the key properties of 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 379.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).