4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile

C22H21F3N6O2 — CID 170692854

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(C#N)c2n1
InChIInChI=1S/C22H21F3N6O2/c1-12(14-4-3-5-15(18(14)23)20(24)25)27-21-17-11-31(30-6-8-33-9-7-30)22(32)16(10-26)19(17)28-13(2)29-21/h3-5,11-12,20H,6-9H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyKHADNMJTUKVVEC-GFCCVEGCSA-N
MW458.44 g/mol
LogP3.19
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 170692854) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
PubChem CID170692854
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(C#N)c2n1
InChIInChI=1S/C22H21F3N6O2/c1-12(14-4-3-5-15(18(14)23)20(24)25)27-21-17-11-31(30-6-8-33-9-7-30)22(32)16(10-26)19(17)28-13(2)29-21/h3-5,11-12,20H,6-9H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyKHADNMJTUKVVEC-GFCCVEGCSA-N
XLogP3.19
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile (CID 170692854) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(C#N)c2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?
The InChIKey is KHADNMJTUKVVEC-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-12(14-4-3-5-15(18(14)23)20(24)25)27-21-17-11-31(30-6-8-33-9-7-30)22(32)16(10-26)19(17)28-13(2)29-21/h3-5,11-12,20H,6-9H2,1-2H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 458.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 170692854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).