N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C19H27N7O2 — CID 130196997

IUPACN-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(N)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C19H27N7O2/c1-6-18(27)22-13-11-14(23-19-21-8-7-17(20)24-19)16(28-5)12-15(13)26(4)10-9-25(2)3/h6-8,11-12H,1,9-10H2,2-5H3,(H,22,27)(H3,20,21,23,24)
InChIKeyXIFZQTIUENCMTJ-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.93
Rot. Bonds9

About N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 130196997) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID130196997
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC NameN-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(N)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C19H27N7O2/c1-6-18(27)22-13-11-14(23-19-21-8-7-17(20)24-19)16(28-5)12-15(13)26(4)10-9-25(2)3/h6-8,11-12H,1,9-10H2,2-5H3,(H,22,27)(H3,20,21,23,24)
InChIKeyXIFZQTIUENCMTJ-UHFFFAOYSA-N
XLogP1.93
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538722
2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide
CID 130412802
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155563732
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538869
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-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 138538552
benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 121426121
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538538
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538868
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-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 178173025
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 130196997) is N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is XIFZQTIUENCMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-6-18(27)22-13-11-14(23-19-21-8-7-17(20)24-19)16(28-5)12-15(13)26(4)10-9-25(2)3/h6-8,11-12H,1,9-10H2,2-5H3,(H,22,27)(H3,20,21,23,24).
What are the key properties of N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 385.47 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130196997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).