4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C27H41N7O — CID 118439797

IUPAC4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCC1(Nc2ncc(-c3ccc(CN4CCN(C)CC4)cn3)c(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C27H41N7O/c1-3-10-27(11-12-27)32-26-29-18-23(25(31-26)30-21-5-7-22(35)8-6-21)24-9-4-20(17-28-24)19-34-15-13-33(2)14-16-34/h4,9,17-18,21-22,35H,3,5-8,10-16,19H2,1-2H3,(H2,29,30,31,32)
InChIKeyFSCSEURZUOOESW-UHFFFAOYSA-N
MW479.67 g/mol
LogP3.75
Rot. Bonds9

About 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439797) has the molecular formula C27H41N7O and a molecular weight of 479.67 g/mol. Its IUPAC name is 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439797
Molecular FormulaC27H41N7O
Molecular Weight479.67 g/mol
Exact Mass479.34
IUPAC Name4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCC1(Nc2ncc(-c3ccc(CN4CCN(C)CC4)cn3)c(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C27H41N7O/c1-3-10-27(11-12-27)32-26-29-18-23(25(31-26)30-21-5-7-22(35)8-6-21)24-9-4-20(17-28-24)19-34-15-13-33(2)14-16-34/h4,9,17-18,21-22,35H,3,5-8,10-16,19H2,1-2H3,(H2,29,30,31,32)
InChIKeyFSCSEURZUOOESW-UHFFFAOYSA-N
XLogP3.75
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439797) is 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCC1(Nc2ncc(-c3ccc(CN4CCN(C)CC4)cn3)c(NC3CCC(O)CC3)n2)CC1.
What is the InChIKey of 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is FSCSEURZUOOESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O/c1-3-10-27(11-12-27)32-26-29-18-23(25(31-26)30-21-5-7-22(35)8-6-21)24-9-4-20(17-28-24)19-34-15-13-33(2)14-16-34/h4,9,17-18,21-22,35H,3,5-8,10-16,19H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 479.67 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[(1-propylcyclopropyl)amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).