N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide

C19H20ClN7O — CID 118475617

IUPACN-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN(C)c2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C19H20ClN7O/c1-4-17(28)23-14-7-5-6-13(8-14)11-26(2)18-16(20)10-21-19(25-18)24-15-9-22-27(3)12-15/h4-10,12H,1,11H2,2-3H3,(H,23,28)(H,21,24,25)
InChIKeyQCKWQRLAJOOCCB-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.37
Rot. Bonds7

About N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide (PubChem CID 118475617) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide
PubChem CID118475617
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC NameN-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN(C)c2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C19H20ClN7O/c1-4-17(28)23-14-7-5-6-13(8-14)11-26(2)18-16(20)10-21-19(25-18)24-15-9-22-27(3)12-15/h4-10,12H,1,11H2,2-3H3,(H,23,28)(H,21,24,25)
InChIKeyQCKWQRLAJOOCCB-UHFFFAOYSA-N
XLogP3.37
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide (CID 118475617) is N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CN(C)c2nc(Nc3cnn(C)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is QCKWQRLAJOOCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-4-17(28)23-14-7-5-6-13(8-14)11-26(2)18-16(20)10-21-19(25-18)24-15-9-22-27(3)12-15/h4-10,12H,1,11H2,2-3H3,(H,23,28)(H,21,24,25).
What are the key properties of N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 397.87 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).