N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C23H31N9O2 — CID 162515205

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3cnn(C)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C23H31N9O2/c1-7-22(33)27-17-12-18(20(34-6)13-19(17)31(4)11-10-30(2)3)28-23-24-9-8-21(29-23)26-16-14-25-32(5)15-16/h7-9,12-15H,1,10-11H2,2-6H3,(H,27,33)(H2,24,26,28,29)
InChIKeyGGMCKPMWBJESJY-UHFFFAOYSA-N
MW465.56 g/mol
LogP2.83
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 162515205) has the molecular formula C23H31N9O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID162515205
Molecular FormulaC23H31N9O2
Molecular Weight465.56 g/mol
Exact Mass465.26
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3cnn(C)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C23H31N9O2/c1-7-22(33)27-17-12-18(20(34-6)13-19(17)31(4)11-10-30(2)3)28-23-24-9-8-21(29-23)26-16-14-25-32(5)15-16/h7-9,12-15H,1,10-11H2,2-6H3,(H,27,33)(H2,24,26,28,29)
InChIKeyGGMCKPMWBJESJY-UHFFFAOYSA-N
XLogP2.83
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 162515205) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cnn(C)c3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GGMCKPMWBJESJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O2/c1-7-22(33)27-17-12-18(20(34-6)13-19(17)31(4)11-10-30(2)3)28-23-24-9-8-21(29-23)26-16-14-25-32(5)15-16/h7-9,12-15H,1,10-11H2,2-6H3,(H,27,33)(H2,24,26,28,29).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 465.56 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162515205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).