N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide

C31H34N12O3 — CID 59173527

IUPACN-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide
SMILESCNC(=O)c1cc(Nc2cc(NC(=O)c3ccc(-n4cccn4)nc3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C31H34N12O3/c1-21-4-6-23(38-30(44)22-5-7-27(34-19-22)42-10-3-8-37-42)16-24(21)39-29-17-25(31(45)32-2)40-43(29)28-18-26(35-20-36-28)33-9-11-41-12-14-46-15-13-41/h3-8,10,16-20,39H,9,11-15H2,1-2H3,(H,32,45)(H,38,44)(H,33,35,36)
InChIKeyWQMAMXGQWSGARN-UHFFFAOYSA-N
MW622.69 g/mol
LogP2.65
Rot. Bonds11

About N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide

N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide (PubChem CID 59173527) has the molecular formula C31H34N12O3 and a molecular weight of 622.69 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide
PubChem CID59173527
Molecular FormulaC31H34N12O3
Molecular Weight622.69 g/mol
Exact Mass622.29
IUPAC NameN-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide
SMILESCNC(=O)c1cc(Nc2cc(NC(=O)c3ccc(-n4cccn4)nc3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C31H34N12O3/c1-21-4-6-23(38-30(44)22-5-7-27(34-19-22)42-10-3-8-37-42)16-24(21)39-29-17-25(31(45)32-2)40-43(29)28-18-26(35-20-36-28)33-9-11-41-12-14-46-15-13-41/h3-8,10,16-20,39H,9,11-15H2,1-2H3,(H,32,45)(H,38,44)(H,33,35,36)
InChIKeyWQMAMXGQWSGARN-UHFFFAOYSA-N
XLogP2.65
TPSA169.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide (CID 59173527) is N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide is CNC(=O)c1cc(Nc2cc(NC(=O)c3ccc(-n4cccn4)nc3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1.
What is the InChIKey of N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide?
The InChIKey is WQMAMXGQWSGARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N12O3/c1-21-4-6-23(38-30(44)22-5-7-27(34-19-22)42-10-3-8-37-42)16-24(21)39-29-17-25(31(45)32-2)40-43(29)28-18-26(35-20-36-28)33-9-11-41-12-14-46-15-13-41/h3-8,10,16-20,39H,9,11-15H2,1-2H3,(H,32,45)(H,38,44)(H,33,35,36).
What are the key properties of N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide?
N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide has a molecular weight of 622.69 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[3-(methylcarbamoyl)-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-6-pyrazol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 59173527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).