N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C30H35N7O2 — CID 121280324

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CCn1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
InChIInChI=1S/C30H35N7O2/c1-7-15-37-20-22(21-11-9-10-12-26(21)37)23-13-14-31-30(33-23)34-25-18-24(32-29(38)8-2)27(19-28(25)39-6)36(5)17-16-35(3)4/h7-14,18-20H,1-2,15-17H2,3-6H3,(H,32,38)(H,31,33,34)
InChIKeyNDKRPGSLADIGBE-UHFFFAOYSA-N
MW525.66 g/mol
LogP5.16
Rot. Bonds12

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 121280324) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID121280324
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CCn1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
InChIInChI=1S/C30H35N7O2/c1-7-15-37-20-22(21-11-9-10-12-26(21)37)23-13-14-31-30(33-23)34-25-18-24(32-29(38)8-2)27(19-28(25)39-6)36(5)17-16-35(3)4/h7-14,18-20H,1-2,15-17H2,3-6H3,(H,32,38)(H,31,33,34)
InChIKeyNDKRPGSLADIGBE-UHFFFAOYSA-N
XLogP5.16
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 121280324) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)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-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CCn1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NDKRPGSLADIGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-7-15-37-20-22(21-11-9-10-12-26(21)37)23-13-14-31-30(33-23)34-25-18-24(32-29(38)8-2)27(19-28(25)39-6)36(5)17-16-35(3)4/h7-14,18-20H,1-2,15-17H2,3-6H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 525.66 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121280324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).