7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one

C20H23N5O3 — CID 66959263

IUPAC7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@H]3CCOC3)c2c1=O
InChIInChI=1S/C20H23N5O3/c1-20(2,27)16-5-4-12(9-21-16)14-8-15-17(19(26)25(3)11-22-15)18(24-14)23-13-6-7-28-10-13/h4-5,8-9,11,13,27H,6-7,10H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyKDFYPRPAANOIBH-ZDUSSCGKSA-N
MW381.44 g/mol
LogP1.82
Rot. Bonds4

About 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one

7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959263) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959263
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@H]3CCOC3)c2c1=O
InChIInChI=1S/C20H23N5O3/c1-20(2,27)16-5-4-12(9-21-16)14-8-15-17(19(26)25(3)11-22-15)18(24-14)23-13-6-7-28-10-13/h4-5,8-9,11,13,27H,6-7,10H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyKDFYPRPAANOIBH-ZDUSSCGKSA-N
XLogP1.82
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one (CID 66959263) is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@H]3CCOC3)c2c1=O.
What is the InChIKey of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KDFYPRPAANOIBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-20(2,27)16-5-4-12(9-21-16)14-8-15-17(19(26)25(3)11-22-15)18(24-14)23-13-6-7-28-10-13/h4-5,8-9,11,13,27H,6-7,10H2,1-3H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 381.44 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[[(3S)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).