4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide

C32H37N5O — CID 71230916

IUPAC4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc2[nH]c(C3=CCC(N(C)C)CC3)cc12
InChIInChI=1S/C32H37N5O/c1-20-25(8-7-9-27(20)36-31(38)22-10-14-23(15-11-22)32(2,3)4)29-26-18-28(35-30(26)34-19-33-29)21-12-16-24(17-13-21)37(5)6/h7-12,14-15,18-19,24H,13,16-17H2,1-6H3,(H,36,38)(H,33,34,35)
InChIKeyMDFVNQDNQGGSDP-UHFFFAOYSA-N
MW507.68 g/mol
LogP6.98
Rot. Bonds5

About 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide (PubChem CID 71230916) has the molecular formula C32H37N5O and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide
PubChem CID71230916
Molecular FormulaC32H37N5O
Molecular Weight507.68 g/mol
Exact Mass507.30
IUPAC Name4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc2[nH]c(C3=CCC(N(C)C)CC3)cc12
InChIInChI=1S/C32H37N5O/c1-20-25(8-7-9-27(20)36-31(38)22-10-14-23(15-11-22)32(2,3)4)29-26-18-28(35-30(26)34-19-33-29)21-12-16-24(17-13-21)37(5)6/h7-12,14-15,18-19,24H,13,16-17H2,1-6H3,(H,36,38)(H,33,34,35)
InChIKeyMDFVNQDNQGGSDP-UHFFFAOYSA-N
XLogP6.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide (CID 71230916) is 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc2[nH]c(C3=CCC(N(C)C)CC3)cc12.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide?
The InChIKey is MDFVNQDNQGGSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O/c1-20-25(8-7-9-27(20)36-31(38)22-10-14-23(15-11-22)32(2,3)4)29-26-18-28(35-30(26)34-19-33-29)21-12-16-24(17-13-21)37(5)6/h7-12,14-15,18-19,24H,13,16-17H2,1-6H3,(H,36,38)(H,33,34,35).
What are the key properties of 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide has a molecular weight of 507.68 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[4-(dimethylamino)cyclohexen-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 71230916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).