N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide

C19H17N7O — CID 155543651

IUPACN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C19H17N7O/c1-2-18(27)21-13-4-3-5-14(10-13)22-19-20-9-8-16(24-19)23-17-11-15(25-26-17)12-6-7-12/h1,3-5,8-12H,6-7H2,(H,21,27)(H3,20,22,23,24,25,26)
InChIKeySOJGEUIFNAUJSA-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.14
Rot. Bonds6

About N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide (PubChem CID 155543651) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide
PubChem CID155543651
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C19H17N7O/c1-2-18(27)21-13-4-3-5-14(10-13)22-19-20-9-8-16(24-19)23-17-11-15(25-26-17)12-6-7-12/h1,3-5,8-12H,6-7H2,(H,21,27)(H3,20,22,23,24,25,26)
InChIKeySOJGEUIFNAUJSA-UHFFFAOYSA-N
XLogP3.14
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide?
The IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide (CID 155543651) is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide.
What is the SMILES notation for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide?
The canonical SMILES for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide is C#CC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide?
The InChIKey is SOJGEUIFNAUJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-2-18(27)21-13-4-3-5-14(10-13)22-19-20-9-8-16(24-19)23-17-11-15(25-26-17)12-6-7-12/h1,3-5,8-12H,6-7H2,(H,21,27)(H3,20,22,23,24,25,26).
What are the key properties of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide?
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide has a molecular weight of 359.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-ynamide is sourced from PubChem (CID 155543651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).