4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C29H42N6O — CID 118443549

IUPAC4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC(C)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H42N6O/c1-4-21(2)17-30-29-31-18-26-27(20-35(28(26)32-29)24-9-11-25(36)12-10-24)23-7-5-22(6-8-23)19-34-15-13-33(3)14-16-34/h5-8,18,20-21,24-25,36H,4,9-17,19H2,1-3H3,(H,30,31,32)
InChIKeyYTOQTXOTRNNBQW-UHFFFAOYSA-N
MW490.70 g/mol
LogP4.78
Rot. Bonds8

About 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118443549) has the molecular formula C29H42N6O and a molecular weight of 490.70 g/mol. Its IUPAC name is 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID118443549
Molecular FormulaC29H42N6O
Molecular Weight490.70 g/mol
Exact Mass490.34
IUPAC Name4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC(C)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H42N6O/c1-4-21(2)17-30-29-31-18-26-27(20-35(28(26)32-29)24-9-11-25(36)12-10-24)23-7-5-22(6-8-23)19-34-15-13-33(3)14-16-34/h5-8,18,20-21,24-25,36H,4,9-17,19H2,1-3H3,(H,30,31,32)
InChIKeyYTOQTXOTRNNBQW-UHFFFAOYSA-N
XLogP4.78
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118443549) is 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC(C)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is YTOQTXOTRNNBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O/c1-4-21(2)17-30-29-31-18-26-27(20-35(28(26)32-29)24-9-11-25(36)12-10-24)23-7-5-22(6-8-23)19-34-15-13-33(3)14-16-34/h5-8,18,20-21,24-25,36H,4,9-17,19H2,1-3H3,(H,30,31,32).
What are the key properties of 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 490.70 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylbutylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118443549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).