N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C25H20ClFN8O — CID 170777320

IUPACN-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cn(C)nc3Cl)ncc2-c2cccc3cc[nH]c23)c1
InChIInChI=1S/C25H20ClFN8O/c1-3-21(36)30-15-7-8-18(27)19(11-15)31-24-17(16-6-4-5-14-9-10-28-22(14)16)12-29-25(33-24)32-20-13-35(2)34-23(20)26/h3-13,28H,1H2,2H3,(H,30,36)(H2,29,31,32,33)
InChIKeyWUZBZUDTGTYCTO-UHFFFAOYSA-N
MW502.94 g/mol
LogP5.76
Rot. Bonds7

About N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 170777320) has the molecular formula C25H20ClFN8O and a molecular weight of 502.94 g/mol. Its IUPAC name is N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
PubChem CID170777320
Molecular FormulaC25H20ClFN8O
Molecular Weight502.94 g/mol
Exact Mass502.14
IUPAC NameN-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cn(C)nc3Cl)ncc2-c2cccc3cc[nH]c23)c1
InChIInChI=1S/C25H20ClFN8O/c1-3-21(36)30-15-7-8-18(27)19(11-15)31-24-17(16-6-4-5-14-9-10-28-22(14)16)12-29-25(33-24)32-20-13-35(2)34-23(20)26/h3-13,28H,1H2,2H3,(H,30,36)(H2,29,31,32,33)
InChIKeyWUZBZUDTGTYCTO-UHFFFAOYSA-N
XLogP5.76
TPSA112.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.94
LogP ≤ 55.76
H-Bond Donors ≤ 54
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-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 170777320) is N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cn(C)nc3Cl)ncc2-c2cccc3cc[nH]c23)c1.
What is the InChIKey of N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The InChIKey is WUZBZUDTGTYCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN8O/c1-3-21(36)30-15-7-8-18(27)19(11-15)31-24-17(16-6-4-5-14-9-10-28-22(14)16)12-29-25(33-24)32-20-13-35(2)34-23(20)26/h3-13,28H,1H2,2H3,(H,30,36)(H2,29,31,32,33).
What are the key properties of N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 502.94 g/mol, XLogP of 5.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-(1H-indol-7-yl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 170777320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).