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

C18H18ClN7O — CID 118475626

IUPACN-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)cc1
InChIInChI=1S/C18H18ClN7O/c1-3-16(27)23-13-6-4-12(5-7-13)8-20-17-15(19)10-21-18(25-17)24-14-9-22-26(2)11-14/h3-7,9-11H,1,8H2,2H3,(H,23,27)(H2,20,21,24,25)
InChIKeyHYOSIQLNOXGGPS-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.34
Rot. Bonds7

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

N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475626) has the molecular formula C18H18ClN7O and a molecular weight of 383.84 g/mol. Its IUPAC name is N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475626
Molecular FormulaC18H18ClN7O
Molecular Weight383.84 g/mol
Exact Mass383.13
IUPAC NameN-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)cc1
InChIInChI=1S/C18H18ClN7O/c1-3-16(27)23-13-6-4-12(5-7-13)8-20-17-15(19)10-21-18(25-17)24-14-9-22-26(2)11-14/h3-7,9-11H,1,8H2,2H3,(H,23,27)(H2,20,21,24,25)
InChIKeyHYOSIQLNOXGGPS-UHFFFAOYSA-N
XLogP3.34
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.34
H-Bond Donors ≤ 53
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-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475626) is N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)cc1.
What is the InChIKey of N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is HYOSIQLNOXGGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O/c1-3-16(27)23-13-6-4-12(5-7-13)8-20-17-15(19)10-21-18(25-17)24-14-9-22-26(2)11-14/h3-7,9-11H,1,8H2,2H3,(H,23,27)(H2,20,21,24,25).
What are the key properties of N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 383.84 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).