2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C20H21FN4O2 — CID 136799271

IUPAC2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCC[C@H](c2ccc(F)cc2)c2ccco2)nc2c1CCNC2
InChIInChI=1S/C20H21FN4O2/c21-14-5-3-13(4-6-14)15(18-2-1-11-27-18)8-10-23-20-24-17-12-22-9-7-16(17)19(26)25-20/h1-6,11,15,22H,7-10,12H2,(H2,23,24,25,26)/t15-/m1/s1
InChIKeyOTTYTVQKRVGZKW-OAHLLOKOSA-N
MW368.41 g/mol
LogP2.78
Rot. Bonds6

About 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136799271) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136799271
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCC[C@H](c2ccc(F)cc2)c2ccco2)nc2c1CCNC2
InChIInChI=1S/C20H21FN4O2/c21-14-5-3-13(4-6-14)15(18-2-1-11-27-18)8-10-23-20-24-17-12-22-9-7-16(17)19(26)25-20/h1-6,11,15,22H,7-10,12H2,(H2,23,24,25,26)/t15-/m1/s1
InChIKeyOTTYTVQKRVGZKW-OAHLLOKOSA-N
XLogP2.78
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136799271) is 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(NCC[C@H](c2ccc(F)cc2)c2ccco2)nc2c1CCNC2.
What is the InChIKey of 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OTTYTVQKRVGZKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-14-5-3-13(4-6-14)15(18-2-1-11-27-18)8-10-23-20-24-17-12-22-9-7-16(17)19(26)25-20/h1-6,11,15,22H,7-10,12H2,(H2,23,24,25,26)/t15-/m1/s1.
What are the key properties of 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 368.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136799271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).