1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C23H22F3N5O2 — CID 176945693

IUPAC1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCOc1nc2ncnc(NCc3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1C1(C#N)CC1
InChIInChI=1S/C23H22F3N5O2/c1-21(2,32)23(25,26)15-6-4-5-13(17(15)24)10-28-18-14-9-16(22(11-27)7-8-22)20(33-3)31-19(14)30-12-29-18/h4-6,9,12,32H,7-8,10H2,1-3H3,(H,28,29,30,31)
InChIKeyLSTQUEQWRRXSQJ-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.20
Rot. Bonds7

About 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 176945693) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID176945693
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCOc1nc2ncnc(NCc3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1C1(C#N)CC1
InChIInChI=1S/C23H22F3N5O2/c1-21(2,32)23(25,26)15-6-4-5-13(17(15)24)10-28-18-14-9-16(22(11-27)7-8-22)20(33-3)31-19(14)30-12-29-18/h4-6,9,12,32H,7-8,10H2,1-3H3,(H,28,29,30,31)
InChIKeyLSTQUEQWRRXSQJ-UHFFFAOYSA-N
XLogP4.20
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 176945693) is 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is COc1nc2ncnc(NCc3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1C1(C#N)CC1.
What is the InChIKey of 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is LSTQUEQWRRXSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-21(2,32)23(25,26)15-6-4-5-13(17(15)24)10-28-18-14-9-16(22(11-27)7-8-22)20(33-3)31-19(14)30-12-29-18/h4-6,9,12,32H,7-8,10H2,1-3H3,(H,28,29,30,31).
What are the key properties of 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 457.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 176945693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).