N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 150492937) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID	150492937
Molecular Formula	C30H37N7O4
Molecular Weight	559.67 g/mol
Exact Mass	559.29
IUPAC Name	N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILES	C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(N4CC[C@H](O)C4)cc3)n2)c(OC)cc1N(C)CCN(C)C
InChI	InChI=1S/C30H37N7O4/c1-6-28(39)32-24-17-25(27(41-5)18-26(24)36(4)16-15-35(2)3)34-30-31-13-11-23(33-30)29(40)20-7-9-21(10-8-20)37-14-12-22(38)19-37/h6-11,13,17-18,22,38H,1,12,14-16,19H2,2-5H3,(H,32,39)(H,31,33,34)/t22-/m0/s1
InChIKey	HWECVLDASMNXEM-QFIPXVFZSA-N
XLogP	3.15
TPSA	123.16 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 150492937) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(N4CC[C@H](O)C4)cc3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is HWECVLDASMNXEM-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-6-28(39)32-24-17-25(27(41-5)18-26(24)36(4)16-15-35(2)3)34-30-31-13-11-23(33-30)29(40)20-7-9-21(10-8-20)37-14-12-22(38)19-37/h6-11,13,17-18,22,38H,1,12,14-16,19H2,2-5H3,(H,32,39)(H,31,33,34)/t22-/m0/s1.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 559.67 g/mol, XLogP of 3.15, 12 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]-5-[[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 150492937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).