(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C29H38ClN7O2 — CID 67264228

IUPAC(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCN(C)CC1)CC2
InChIInChI=1S/C29H38ClN7O2/c1-36-9-11-37(12-10-36)21-7-5-17-14-23(24(39-2)15-18(17)6-8-21)33-29-32-16-22(30)28(35-29)34-26-20-4-3-19(13-20)25(26)27(31)38/h3-4,14-16,19-21,25-26H,5-13H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t19-,20+,21?,25+,26-/m1/s1
InChIKeyUJPMZVCEBZADAD-PVNUJDIISA-N
MW552.12 g/mol
LogP3.46
Rot. Bonds7

About (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 67264228) has the molecular formula C29H38ClN7O2 and a molecular weight of 552.12 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID67264228
Molecular FormulaC29H38ClN7O2
Molecular Weight552.12 g/mol
Exact Mass551.28
IUPAC Name(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCN(C)CC1)CC2
InChIInChI=1S/C29H38ClN7O2/c1-36-9-11-37(12-10-36)21-7-5-17-14-23(24(39-2)15-18(17)6-8-21)33-29-32-16-22(30)28(35-29)34-26-20-4-3-19(13-20)25(26)27(31)38/h3-4,14-16,19-21,25-26H,5-13H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t19-,20+,21?,25+,26-/m1/s1
InChIKeyUJPMZVCEBZADAD-PVNUJDIISA-N
XLogP3.46
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.12
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 67264228) is (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCN(C)CC1)CC2.
What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is UJPMZVCEBZADAD-PVNUJDIISA-N. The full InChI is InChI=1S/C29H38ClN7O2/c1-36-9-11-37(12-10-36)21-7-5-17-14-23(24(39-2)15-18(17)6-8-21)33-29-32-16-22(30)28(35-29)34-26-20-4-3-19(13-20)25(26)27(31)38/h3-4,14-16,19-21,25-26H,5-13H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t19-,20+,21?,25+,26-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 552.12 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[[3-methoxy-7-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 67264228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).