4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C27H42N6O — CID 118439921

IUPAC4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN3CC[C@@H](C(C)C)C3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H42N6O/c1-4-5-13-28-27-30-16-24(26(32-27)31-22-7-9-23(34)10-8-22)25-11-6-20(15-29-25)17-33-14-12-21(18-33)19(2)3/h6,11,15-16,19,21-23,34H,4-5,7-10,12-14,17-18H2,1-3H3,(H2,28,30,31,32)/t21-,22?,23?/m1/s1
InChIKeyPUWHCZMWHFLOQT-DDRJZQQSSA-N
MW466.67 g/mol
LogP4.94
Rot. Bonds10

About 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 118439921) has the molecular formula C27H42N6O and a molecular weight of 466.67 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID118439921
Molecular FormulaC27H42N6O
Molecular Weight466.67 g/mol
Exact Mass466.34
IUPAC Name4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CN3CC[C@@H](C(C)C)C3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H42N6O/c1-4-5-13-28-27-30-16-24(26(32-27)31-22-7-9-23(34)10-8-22)25-11-6-20(15-29-25)17-33-14-12-21(18-33)19(2)3/h6,11,15-16,19,21-23,34H,4-5,7-10,12-14,17-18H2,1-3H3,(H2,28,30,31,32)/t21-,22?,23?/m1/s1
InChIKeyPUWHCZMWHFLOQT-DDRJZQQSSA-N
XLogP4.94
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 118439921) is 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2ccc(CN3CC[C@@H](C(C)C)C3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is PUWHCZMWHFLOQT-DDRJZQQSSA-N. The full InChI is InChI=1S/C27H42N6O/c1-4-5-13-28-27-30-16-24(26(32-27)31-22-7-9-23(34)10-8-22)25-11-6-20(15-29-25)17-33-14-12-21(18-33)19(2)3/h6,11,15-16,19,21-23,34H,4-5,7-10,12-14,17-18H2,1-3H3,(H2,28,30,31,32)/t21-,22?,23?/m1/s1.
What are the key properties of 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 466.67 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-[5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118439921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).