6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol

C41H52F2N16O — CID 158065089

IUPAC6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(C)Nc1nc(C(F)F)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc12.CC(C)Nc1nc([C@@H](C)O)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc12
InChIInChI=1S/C21H28N8O.C20H24F2N8/c1-13(2)25-20-19-15(10-17(26-20)14(3)30)11-24-21(28-19)27-18-5-4-16(12-23-18)29-8-6-22-7-9-29;1-12(2)26-19-17-13(9-15(27-19)18(21)22)10-25-20(29-17)28-16-4-3-14(11-24-16)30-7-5-23-6-8-30/h4-5,10-14,22,30H,6-9H2,1-3H3,(H,25,26)(H,23,24,27,28);3-4,9-12,18,23H,5-8H2,1-2H3,(H,26,27)(H,24,25,28,29)/t14-;/m1./s1
InChIKeyFLCYOYKQIOHXBF-PFEQFJNWSA-N
MW822.97 g/mol
LogP5.78
Rot. Bonds12

About 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol

6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 158065089) has the molecular formula C41H52F2N16O and a molecular weight of 822.97 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
PubChem CID158065089
Molecular FormulaC41H52F2N16O
Molecular Weight822.97 g/mol
Exact Mass822.45
IUPAC Name6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(C)Nc1nc(C(F)F)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc12.CC(C)Nc1nc([C@@H](C)O)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc12
InChIInChI=1S/C21H28N8O.C20H24F2N8/c1-13(2)25-20-19-15(10-17(26-20)14(3)30)11-24-21(28-19)27-18-5-4-16(12-23-18)29-8-6-22-7-9-29;1-12(2)26-19-17-13(9-15(27-19)18(21)22)10-25-20(29-17)28-16-4-3-14(11-24-16)30-7-5-23-6-8-30/h4-5,10-14,22,30H,6-9H2,1-3H3,(H,25,26)(H,23,24,27,28);3-4,9-12,18,23H,5-8H2,1-2H3,(H,26,27)(H,24,25,28,29)/t14-;/m1./s1
InChIKeyFLCYOYKQIOHXBF-PFEQFJNWSA-N
XLogP5.78
TPSA202.01 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500822.97
LogP ≤ 55.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-N-(2,4-difluorophenyl)-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145971580
Egfr-IN-5
CID 134817166
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494066
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494067
US20230399327, Example 108
CID 167049799
1-[4-(Hydroxymethyl)phenyl]-3-[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]urea
CID 76310250
[1-[2-Anilino-6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 145975646
3-[[6-[[5-[4-(Dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]-methylamino]propan-1-ol
CID 145978029
2-[[2-Anilino-6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]ethanol
CID 145978681
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-yl-2-N-(pyridin-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494031
2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494034
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-yl-2-(oxan-4-yloxy)pyrido[3,4-d]pyrimidin-6-amine
CID 141494042

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The IUPAC name of 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 158065089) is 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol is CC(C)Nc1nc(C(F)F)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc12.CC(C)Nc1nc([C@@H](C)O)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc12.
What is the InChIKey of 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The InChIKey is FLCYOYKQIOHXBF-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H28N8O.C20H24F2N8/c1-13(2)25-20-19-15(10-17(26-20)14(3)30)11-24-21(28-19)27-18-5-4-16(12-23-18)29-8-6-22-7-9-29;1-12(2)26-19-17-13(9-15(27-19)18(21)22)10-25-20(29-17)28-16-4-3-14(11-24-16)30-7-5-23-6-8-30/h4-5,10-14,22,30H,6-9H2,1-3H3,(H,25,26)(H,23,24,27,28);3-4,9-12,18,23H,5-8H2,1-2H3,(H,26,27)(H,24,25,28,29)/t14-;/m1./s1.
What are the key properties of 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 822.97 g/mol, XLogP of 5.78, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine;(1R)-1-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 158065089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).