4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C24H36N6O2 — CID 72792560

IUPAC4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2cc(CN3CCOCC3)ccn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H36N6O2/c1-2-3-9-26-24-27-16-21(23(29-24)28-19-4-6-20(31)7-5-19)22-15-18(8-10-25-22)17-30-11-13-32-14-12-30/h8,10,15-16,19-20,31H,2-7,9,11-14,17H2,1H3,(H2,26,27,28,29)
InChIKeyQBCMBQCPRNSFJE-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.30
Rot. Bonds9

About 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 72792560) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID72792560
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2cc(CN3CCOCC3)ccn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H36N6O2/c1-2-3-9-26-24-27-16-21(23(29-24)28-19-4-6-20(31)7-5-19)22-15-18(8-10-25-22)17-30-11-13-32-14-12-30/h8,10,15-16,19-20,31H,2-7,9,11-14,17H2,1H3,(H2,26,27,28,29)
InChIKeyQBCMBQCPRNSFJE-UHFFFAOYSA-N
XLogP3.30
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 72792560) is 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2cc(CN3CCOCC3)ccn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is QBCMBQCPRNSFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-2-3-9-26-24-27-16-21(23(29-24)28-19-4-6-20(31)7-5-19)22-15-18(8-10-25-22)17-30-11-13-32-14-12-30/h8,10,15-16,19-20,31H,2-7,9,11-14,17H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 440.59 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 72792560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).