N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C23H23N7O3 — CID 59174427

IUPACN-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(=O)NC2CC2)c1
InChIInChI=1S/C23H23N7O3/c1-3-19(31)26-15-5-4-6-16(11-15)27-21-18(22(32)28-14-7-8-14)13-25-23(30-21)29-17-9-10-20(33-2)24-12-17/h3-6,9-14H,1,7-8H2,2H3,(H,26,31)(H,28,32)(H2,25,27,29,30)
InChIKeyWRVCWRJAPOCUSC-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.38
Rot. Bonds9

About N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 59174427) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID59174427
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC NameN-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(=O)NC2CC2)c1
InChIInChI=1S/C23H23N7O3/c1-3-19(31)26-15-5-4-6-16(11-15)27-21-18(22(32)28-14-7-8-14)13-25-23(30-21)29-17-9-10-20(33-2)24-12-17/h3-6,9-14H,1,7-8H2,2H3,(H,26,31)(H,28,32)(H2,25,27,29,30)
InChIKeyWRVCWRJAPOCUSC-UHFFFAOYSA-N
XLogP3.38
TPSA130.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
CID 123814811
N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174686
N-cyclopropyl-2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide;N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
CID 159386999
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide
CID 59174623
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen
CID 159555595
N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59504910
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 59174427) is N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is WRVCWRJAPOCUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-3-19(31)26-15-5-4-6-16(11-15)27-21-18(22(32)28-14-7-8-14)13-25-23(30-21)29-17-9-10-20(33-2)24-12-17/h3-6,9-14H,1,7-8H2,2H3,(H,26,31)(H,28,32)(H2,25,27,29,30).
What are the key properties of N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59174427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).