(Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C33H38N6O5 — CID 46877814

IUPAC(Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C29H34N6O.C4H4O4/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24;5-3(6)1-2-4(7)8/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBQGGVFIAYDVFNH-BTJKTKAUSA-N
MW598.70 g/mol
LogP4.92
Rot. Bonds7

About (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

(Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46877814) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46877814
Molecular FormulaC33H38N6O5
Molecular Weight598.70 g/mol
Exact Mass598.29
IUPAC Name(Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C29H34N6O.C4H4O4/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24;5-3(6)1-2-4(7)8/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBQGGVFIAYDVFNH-BTJKTKAUSA-N
XLogP4.92
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 46877814) is (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BQGGVFIAYDVFNH-BTJKTKAUSA-N. The full InChI is InChI=1S/C29H34N6O.C4H4O4/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24;5-3(6)1-2-4(7)8/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
(Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 598.70 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46877814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).