N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide

C26H25FN6O2 — CID 164911607

IUPACN-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cn(C)c2c1
InChIInChI=1S/C26H25FN6O2/c1-3-24(34)29-18-6-9-20-21(16-32(2)23(20)14-18)25-22(27)15-28-26(31-25)30-17-4-7-19(8-5-17)33-10-12-35-13-11-33/h3-9,14-16H,1,10-13H2,2H3,(H,29,34)(H,28,30,31)
InChIKeySGUPDWXPNXMVLM-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.48
Rot. Bonds6

About N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide

N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide (PubChem CID 164911607) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
PubChem CID164911607
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC NameN-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cn(C)c2c1
InChIInChI=1S/C26H25FN6O2/c1-3-24(34)29-18-6-9-20-21(16-32(2)23(20)14-18)25-22(27)15-28-26(31-25)30-17-4-7-19(8-5-17)33-10-12-35-13-11-33/h3-9,14-16H,1,10-13H2,2H3,(H,29,34)(H,28,30,31)
InChIKeySGUPDWXPNXMVLM-UHFFFAOYSA-N
XLogP4.48
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911621
N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene
CID 145022864
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
N-[2-[7-fluoro-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162939
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]prop-2-enamide
CID 123294983
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911786
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392
N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361728
5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117077966

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
The IUPAC name of N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide (CID 164911607) is N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(-c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cn(C)c2c1.
What is the InChIKey of N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
The InChIKey is SGUPDWXPNXMVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-3-24(34)29-18-6-9-20-21(16-32(2)23(20)14-18)25-22(27)15-28-26(31-25)30-17-4-7-19(8-5-17)33-10-12-35-13-11-33/h3-9,14-16H,1,10-13H2,2H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide has a molecular weight of 472.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide is sourced from PubChem (CID 164911607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).