N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide

C41H44F2N14O2 — CID 154930999

IUPACN-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)NCCN(C)CN(c2cnn(C3CC(F)(F)C3)c2)c2ncc(C)c(-c3ccc(C(O)NCC#N)cc3)n2)cc1
InChIInChI=1S/C41H44F2N14O2/c1-26-19-47-39(51-32-21-49-55(4)23-32)52-35(26)28-5-9-31(10-6-28)38(59)46-15-16-54(3)25-56(34-22-50-57(24-34)33-17-41(42,43)18-33)40-48-20-27(2)36(53-40)29-7-11-30(12-8-29)37(58)45-14-13-44/h5-12,19-24,33,37,45,58H,14-18,25H2,1-4H3,(H,46,59)(H,47,51,52)
InChIKeyJNDGVYRSABZFFK-UHFFFAOYSA-N
MW802.90 g/mol
LogP5.42
Rot. Bonds16

About N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide

N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide (PubChem CID 154930999) has the molecular formula C41H44F2N14O2 and a molecular weight of 802.90 g/mol. Its IUPAC name is N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
PubChem CID154930999
Molecular FormulaC41H44F2N14O2
Molecular Weight802.90 g/mol
Exact Mass802.37
IUPAC NameN-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)NCCN(C)CN(c2cnn(C3CC(F)(F)C3)c2)c2ncc(C)c(-c3ccc(C(O)NCC#N)cc3)n2)cc1
InChIInChI=1S/C41H44F2N14O2/c1-26-19-47-39(51-32-21-49-55(4)23-32)52-35(26)28-5-9-31(10-6-28)38(59)46-15-16-54(3)25-56(34-22-50-57(24-34)33-17-41(42,43)18-33)40-48-20-27(2)36(53-40)29-7-11-30(12-8-29)37(58)45-14-13-44/h5-12,19-24,33,37,45,58H,14-18,25H2,1-4H3,(H,46,59)(H,47,51,52)
InChIKeyJNDGVYRSABZFFK-UHFFFAOYSA-N
XLogP5.42
TPSA190.86 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.90
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[4-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392390
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-(hydroxymethyl)benzamide
CID 118537126
4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123858999
3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 124109943
3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 135361848
3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 135361945
N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide
CID 143483876
4-[2-[[1-[1-(1-Fluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 149655211
4-[2-[[1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 149975013
4-[5-Fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150168061
4-[2-[[1-[1-(2,2-Difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 150461761
4-[2-[[1-[1-(2,2-Dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid
CID 150635596

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide (CID 154930999) is N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)NCCN(C)CN(c2cnn(C3CC(F)(F)C3)c2)c2ncc(C)c(-c3ccc(C(O)NCC#N)cc3)n2)cc1.
What is the InChIKey of N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
The InChIKey is JNDGVYRSABZFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N14O2/c1-26-19-47-39(51-32-21-49-55(4)23-32)52-35(26)28-5-9-31(10-6-28)38(59)46-15-16-54(3)25-56(34-22-50-57(24-34)33-17-41(42,43)18-33)40-48-20-27(2)36(53-40)29-7-11-30(12-8-29)37(58)45-14-13-44/h5-12,19-24,33,37,45,58H,14-18,25H2,1-4H3,(H,46,59)(H,47,51,52).
What are the key properties of N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?
N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide has a molecular weight of 802.90 g/mol, XLogP of 5.42, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 154930999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).