trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate

C31H41N7O4 — CID 175909944

IUPACtrans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1nc(-c2onc(C)c2Nc2cncc(NC3CCCC3)n2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H41N7O4/c1-18-23(35-29(39)21-12-8-9-13-22(21)30(40)41-31(3,4)5)14-15-24(33-18)28-27(19(2)38-42-28)37-26-17-32-16-25(36-26)34-20-10-6-7-11-20/h14-17,20-22H,6-13H2,1-5H3,(H,35,39)(H2,34,36,37)/t21-,22-/m0/s1
InChIKeyRRVKXKCHXQEWRM-VXKWHMMOSA-N
MW575.71 g/mol
LogP6.33
Rot. Bonds8

About trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate

trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 175909944) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID175909944
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Nametrans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCc1nc(-c2onc(C)c2Nc2cncc(NC3CCCC3)n2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H41N7O4/c1-18-23(35-29(39)21-12-8-9-13-22(21)30(40)41-31(3,4)5)14-15-24(33-18)28-27(19(2)38-42-28)37-26-17-32-16-25(36-26)34-20-10-6-7-11-20/h14-17,20-22H,6-13H2,1-5H3,(H,35,39)(H2,34,36,37)/t21-,22-/m0/s1
InChIKeyRRVKXKCHXQEWRM-VXKWHMMOSA-N
XLogP6.33
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate (CID 175909944) is trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate is Cc1nc(-c2onc(C)c2Nc2cncc(NC3CCCC3)n2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is RRVKXKCHXQEWRM-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-18-23(35-29(39)21-12-8-9-13-22(21)30(40)41-31(3,4)5)14-15-24(33-18)28-27(19(2)38-42-28)37-26-17-32-16-25(36-26)34-20-10-6-7-11-20/h14-17,20-22H,6-13H2,1-5H3,(H,35,39)(H2,34,36,37)/t21-,22-/m0/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 6.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-[[6-[4-[[6-(cyclopentylamino)pyrazin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 175909944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).