N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C18H19N7O — CID 118475658

IUPACN-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2cc(Nc3cnn(C)c3)ncn2)c1
InChIInChI=1S/C18H19N7O/c1-3-18(26)24-14-6-4-5-13(7-14)9-19-16-8-17(21-12-20-16)23-15-10-22-25(2)11-15/h3-8,10-12H,1,9H2,2H3,(H,24,26)(H2,19,20,21,23)
InChIKeyXCVKUFRGOLOTPF-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.69
Rot. Bonds7

About N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475658) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475658
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC NameN-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2cc(Nc3cnn(C)c3)ncn2)c1
InChIInChI=1S/C18H19N7O/c1-3-18(26)24-14-6-4-5-13(7-14)9-19-16-8-17(21-12-20-16)23-15-10-22-25(2)11-15/h3-8,10-12H,1,9H2,2H3,(H,24,26)(H2,19,20,21,23)
InChIKeyXCVKUFRGOLOTPF-UHFFFAOYSA-N
XLogP2.69
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.69
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-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475658) is N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2cc(Nc3cnn(C)c3)ncn2)c1.
What is the InChIKey of N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is XCVKUFRGOLOTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c1-3-18(26)24-14-6-4-5-13(7-14)9-19-16-8-17(21-12-20-16)23-15-10-22-25(2)11-15/h3-8,10-12H,1,9H2,2H3,(H,24,26)(H2,19,20,21,23).
What are the key properties of N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 349.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).