(3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide

C40H51N7O2 — CID 162484715

IUPAC(3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide
SMILESCCc1ncc(-c2ccc(N(C(=O)C[C@H](C)c3ccccc3)C3CCC(Cc4ncc(C(C)(C)C)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C40H51N7O2/c1-7-34-41-22-31(23-42-34)30-15-18-36(44-21-30)47(37(48)19-27(2)29-11-9-8-10-12-29)32-16-13-28(14-17-32)20-35-43-24-33(39(3,4)5)38(45-35)46-25-40(6,49)26-46/h8-12,15,18,21-24,27-28,32,49H,7,13-14,16-17,19-20,25-26H2,1-6H3/t27-,28?,32?/m0/s1
InChIKeyRAZIFUNINQWKNE-UNMCHZSKSA-N
MW661.90 g/mol
LogP7.09
Rot. Bonds10

About (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide

(3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide (PubChem CID 162484715) has the molecular formula C40H51N7O2 and a molecular weight of 661.90 g/mol. Its IUPAC name is (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide
PubChem CID162484715
Molecular FormulaC40H51N7O2
Molecular Weight661.90 g/mol
Exact Mass661.41
IUPAC Name(3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide
SMILESCCc1ncc(-c2ccc(N(C(=O)C[C@H](C)c3ccccc3)C3CCC(Cc4ncc(C(C)(C)C)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C40H51N7O2/c1-7-34-41-22-31(23-42-34)30-15-18-36(44-21-30)47(37(48)19-27(2)29-11-9-8-10-12-29)32-16-13-28(14-17-32)20-35-43-24-33(39(3,4)5)38(45-35)46-25-40(6,49)26-46/h8-12,15,18,21-24,27-28,32,49H,7,13-14,16-17,19-20,25-26H2,1-6H3/t27-,28?,32?/m0/s1
InChIKeyRAZIFUNINQWKNE-UNMCHZSKSA-N
XLogP7.09
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.90
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide with MolForge

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Related Compounds

CID 139534919
CID 139534919
CID 139534941
CID 139534941
CID 153347560
CID 153347560
CID 139534916
CID 139534916
CID 139534973
CID 139534973
CID 162484659
CID 162484659
CID 162484830
CID 162484830
CID 162484976
CID 162484976
CID 166857166
CID 166857166
CID 175622285
CID 175622285
CID 176862701
CID 176862701
CID 139148665
CID 139148665

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide (CID 162484715) is (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide is CCc1ncc(-c2ccc(N(C(=O)C[C@H](C)c3ccccc3)C3CCC(Cc4ncc(C(C)(C)C)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1.
What is the InChIKey of (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide?
The InChIKey is RAZIFUNINQWKNE-UNMCHZSKSA-N. The full InChI is InChI=1S/C40H51N7O2/c1-7-34-41-22-31(23-42-34)30-15-18-36(44-21-30)47(37(48)19-27(2)29-11-9-8-10-12-29)32-16-13-28(14-17-32)20-35-43-24-33(39(3,4)5)38(45-35)46-25-40(6,49)26-46/h8-12,15,18,21-24,27-28,32,49H,7,13-14,16-17,19-20,25-26H2,1-6H3/t27-,28?,32?/m0/s1.
What are the key properties of (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide?
(3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide has a molecular weight of 661.90 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[[5-tert-butyl-4-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-2-yl]methyl]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)-2-pyridinyl]-3-phenylbutanamide is sourced from PubChem (CID 162484715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).