N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C24H23FN6O2 — CID 135369116

IUPACN-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N(C)C
InChIInChI=1S/C24H23FN6O2/c1-5-23(32)27-17-13-18(21(33-4)14-20(17)30(2)3)28-24-26-10-8-22(29-24)31-11-9-15-12-16(25)6-7-19(15)31/h5-14H,1H2,2-4H3,(H,27,32)(H,26,28,29)
InChIKeyJZJYMMNOJIQOPI-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.50
Rot. Bonds7

About N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 135369116) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID135369116
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC NameN-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N(C)C
InChIInChI=1S/C24H23FN6O2/c1-5-23(32)27-17-13-18(21(33-4)14-20(17)30(2)3)28-24-26-10-8-22(29-24)31-11-9-15-12-16(25)6-7-19(15)31/h5-14H,1H2,2-4H3,(H,27,32)(H,26,28,29)
InChIKeyJZJYMMNOJIQOPI-UHFFFAOYSA-N
XLogP4.50
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 137421767
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135369258
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
CID 130197187
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 138538585
N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130197289
N-[2-[4-(dimethylamino)-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155538664
N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 126649249
N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 138517924
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118351841
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide
CID 130197284
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121440116
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride
CID 130206089

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 135369116) is N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N(C)C.
What is the InChIKey of N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is JZJYMMNOJIQOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-5-23(32)27-17-13-18(21(33-4)14-20(17)30(2)3)28-24-26-10-8-22(29-24)31-11-9-15-12-16(25)6-7-19(15)31/h5-14H,1H2,2-4H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 446.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 135369116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).