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

C18H17ClFN7O — CID 118475624

IUPACN-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)ccc1F
InChIInChI=1S/C18H17ClFN7O/c1-3-16(28)25-15-6-11(4-5-14(15)20)7-21-17-13(19)9-22-18(26-17)24-12-8-23-27(2)10-12/h3-6,8-10H,1,7H2,2H3,(H,25,28)(H2,21,22,24,26)
InChIKeyJQWOFXRFUGIYCB-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.48
Rot. Bonds7

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

N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide (PubChem CID 118475624) has the molecular formula C18H17ClFN7O and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide
PubChem CID118475624
Molecular FormulaC18H17ClFN7O
Molecular Weight401.83 g/mol
Exact Mass401.12
IUPAC NameN-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)ccc1F
InChIInChI=1S/C18H17ClFN7O/c1-3-16(28)25-15-6-11(4-5-14(15)20)7-21-17-13(19)9-22-18(26-17)24-12-8-23-27(2)10-12/h3-6,8-10H,1,7H2,2H3,(H,25,28)(H2,21,22,24,26)
InChIKeyJQWOFXRFUGIYCB-UHFFFAOYSA-N
XLogP3.48
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.48
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-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide (CID 118475624) is N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)ccc1F.
What is the InChIKey of N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide?
The InChIKey is JQWOFXRFUGIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O/c1-3-16(28)25-15-6-11(4-5-14(15)20)7-21-17-13(19)9-22-18(26-17)24-12-8-23-27(2)10-12/h3-6,8-10H,1,7H2,2H3,(H,25,28)(H2,21,22,24,26).
What are the key properties of N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide?
N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 401.83 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118475624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).