4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol

C26H33ClN6O — CID 135255469

IUPAC4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol
SMILESC=CCN1CCN(CC2(O)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIInChI=1S/C26H33ClN6O/c1-2-11-32-12-14-33(15-13-32)18-26(34)9-7-19(8-10-26)30-25-29-17-22(27)24(31-25)21-16-28-23-6-4-3-5-20(21)23/h2-6,16-17,19,28,34H,1,7-15,18H2,(H,29,30,31)
InChIKeyYTVZYIAFCQWOOQ-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.17
Rot. Bonds7

About 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol

4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol (PubChem CID 135255469) has the molecular formula C26H33ClN6O and a molecular weight of 481.04 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol
PubChem CID135255469
Molecular FormulaC26H33ClN6O
Molecular Weight481.04 g/mol
Exact Mass480.24
IUPAC Name4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol
SMILESC=CCN1CCN(CC2(O)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIInChI=1S/C26H33ClN6O/c1-2-11-32-12-14-33(15-13-32)18-26(34)9-7-19(8-10-26)30-25-29-17-22(27)24(31-25)21-16-28-23-6-4-3-5-20(21)23/h2-6,16-17,19,28,34H,1,7-15,18H2,(H,29,30,31)
InChIKeyYTVZYIAFCQWOOQ-UHFFFAOYSA-N
XLogP4.17
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol (CID 135255469) is 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol is C=CCN1CCN(CC2(O)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1.
What is the InChIKey of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol?
The InChIKey is YTVZYIAFCQWOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O/c1-2-11-32-12-14-33(15-13-32)18-26(34)9-7-19(8-10-26)30-25-29-17-22(27)24(31-25)21-16-28-23-6-4-3-5-20(21)23/h2-6,16-17,19,28,34H,1,7-15,18H2,(H,29,30,31).
What are the key properties of 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol?
4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol has a molecular weight of 481.04 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-[(4-prop-2-enylpiperazin-1-yl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 135255469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).