N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

C50H52N14O2S2 — CID 123880662

IUPACN-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cc2c(s1)CCNC2CCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cc2c(s1)CC(C)NC2
InChIInChI=1S/C50H52N14O2S2/c1-29-17-32(40-11-14-52-49(61-40)59-37-25-57-63(3)27-37)5-7-34(29)22-55-48(66)46-21-39-42(51-16-13-43(39)67-46)10-9-31-19-33(41-12-15-53-50(62-41)60-38-26-58-64(4)28-38)6-8-35(31)23-56-47(65)45-20-36-24-54-30(2)18-44(36)68-45/h5-8,11-12,14-15,17,19-21,25-28,30,42,51,54H,9-10,13,16,18,22-24H2,1-4H3,(H,55,66)(H,56,65)(H,52,59,61)(H,53,60,62)
InChIKeyBUTYHAFFUHYVHJ-UHFFFAOYSA-N
MW945.20 g/mol
LogP7.70
Rot. Bonds15

About N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide (PubChem CID 123880662) has the molecular formula C50H52N14O2S2 and a molecular weight of 945.20 g/mol. Its IUPAC name is N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
PubChem CID123880662
Molecular FormulaC50H52N14O2S2
Molecular Weight945.20 g/mol
Exact Mass944.38
IUPAC NameN-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cc2c(s1)CCNC2CCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cc2c(s1)CC(C)NC2
InChIInChI=1S/C50H52N14O2S2/c1-29-17-32(40-11-14-52-49(61-40)59-37-25-57-63(3)27-37)5-7-34(29)22-55-48(66)46-21-39-42(51-16-13-43(39)67-46)10-9-31-19-33(41-12-15-53-50(62-41)60-38-26-58-64(4)28-38)6-8-35(31)23-56-47(65)45-20-36-24-54-30(2)18-44(36)68-45/h5-8,11-12,14-15,17,19-21,25-28,30,42,51,54H,9-10,13,16,18,22-24H2,1-4H3,(H,55,66)(H,56,65)(H,52,59,61)(H,53,60,62)
InChIKeyBUTYHAFFUHYVHJ-UHFFFAOYSA-N
XLogP7.70
TPSA193.52 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500945.20
LogP ≤ 57.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide (CID 123880662) is N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cc2c(s1)CCNC2CCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cc2c(s1)CC(C)NC2.
What is the InChIKey of N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is BUTYHAFFUHYVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N14O2S2/c1-29-17-32(40-11-14-52-49(61-40)59-37-25-57-63(3)27-37)5-7-34(29)22-55-48(66)46-21-39-42(51-16-13-43(39)67-46)10-9-31-19-33(41-12-15-53-50(62-41)60-38-26-58-64(4)28-38)6-8-35(31)23-56-47(65)45-20-36-24-54-30(2)18-44(36)68-45/h5-8,11-12,14-15,17,19-21,25-28,30,42,51,54H,9-10,13,16,18,22-24H2,1-4H3,(H,55,66)(H,56,65)(H,52,59,61)(H,53,60,62).
What are the key properties of N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide?
N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 945.20 g/mol, XLogP of 7.70, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-[2-[5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[[(6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonyl)amino]methyl]phenyl]ethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 123880662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).