2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

C24H24F2N6O — CID 25062678

IUPAC2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)F)nc4)c3C2)c(C#N)c1
InChIInChI=1S/C24H24F2N6O/c1-15-2-5-22(17(10-15)11-27)32-8-6-20-18(13-32)24(30-14-29-20)31-19(7-9-33)16-3-4-21(23(25)26)28-12-16/h2-5,10,12,14,19,23,33H,6-9,13H2,1H3,(H,29,30,31)/t19-/m1/s1
InChIKeyLBYHKHGKXHAAOR-LJQANCHMSA-N
MW450.49 g/mol
LogP4.09
Rot. Bonds7

About 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (PubChem CID 25062678) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
PubChem CID25062678
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)F)nc4)c3C2)c(C#N)c1
InChIInChI=1S/C24H24F2N6O/c1-15-2-5-22(17(10-15)11-27)32-8-6-20-18(13-32)24(30-14-29-20)31-19(7-9-33)16-3-4-21(23(25)26)28-12-16/h2-5,10,12,14,19,23,33H,6-9,13H2,1H3,(H,29,30,31)/t19-/m1/s1
InChIKeyLBYHKHGKXHAAOR-LJQANCHMSA-N
XLogP4.09
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (CID 25062678) is 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)F)nc4)c3C2)c(C#N)c1.
What is the InChIKey of 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The InChIKey is LBYHKHGKXHAAOR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24F2N6O/c1-15-2-5-22(17(10-15)11-27)32-8-6-20-18(13-32)24(30-14-29-20)31-19(7-9-33)16-3-4-21(23(25)26)28-12-16/h2-5,10,12,14,19,23,33H,6-9,13H2,1H3,(H,29,30,31)/t19-/m1/s1.
What are the key properties of 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile has a molecular weight of 450.49 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is sourced from PubChem (CID 25062678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).