N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C68H84N16O6 — CID 118514919

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118514919) has the molecular formula C68H84N16O6 and a molecular weight of 1221.53 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118514919
• Molecular Formula: C68H84N16O6
• Molecular Weight: 1221.53 g/mol
• Exact Mass: 1220.68
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CC[C@@H](O)C4)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CC[C@H](O)C4)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/2C34H42N8O3/c2*1-6-30(44)36-26-19-27(29(45-5)20-28(26)40(4)18-17-39(2)3)38-34-35-14-12-25(37-34)31-24-11-7-9-22-10-8-15-42(32(22)24)33(31)41-16-13-23(43)21-41/h2*6-7,9,11-12,14,19-20,23,43H,1,8,10,13,15-18,21H2,2-5H3,(H,36,44)(H,35,37,38)/t2*23-/m10/s1
• InChIKey: XHPXQULEVITTCH-MLIKNUSNSA-N
• XLogP: 8.98
• TPSA: 222.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1221.53
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118514919) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CC[C@@H](O)C4)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CC[C@H](O)C4)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XHPXQULEVITTCH-MLIKNUSNSA-N. The full InChI is InChI=1S/2C34H42N8O3/c2*1-6-30(44)36-26-19-27(29(45-5)20-28(26)40(4)18-17-39(2)3)38-34-35-14-12-25(37-34)31-24-11-7-9-22-10-8-15-42(32(22)24)33(31)41-16-13-23(43)21-41/h2*6-7,9,11-12,14,19-20,23,43H,1,8,10,13,15-18,21H2,2-5H3,(H,36,44)(H,35,37,38)/t2*23-/m10/s1.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 1221.53 g/mol, XLogP of 8.98, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118514919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).