tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate

C29H45N7O5S — CID 118439915

IUPACtert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate
SMILESCCCCNc1ncc(-c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C29H45N7O5S/c1-5-6-15-30-27-32-19-24(26(34-27)33-20-7-9-22(37)10-8-20)25-12-11-23(18-31-25)42(39,40)35-21-13-16-36(17-14-21)28(38)41-29(2,3)4/h11-12,18-22,35,37H,5-10,13-17H2,1-4H3,(H2,30,32,33,34)
InChIKeyHTDKWVKQWRRMGU-UHFFFAOYSA-N
MW603.79 g/mol
LogP4.14
Rot. Bonds10

About tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 118439915) has the molecular formula C29H45N7O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID118439915
Molecular FormulaC29H45N7O5S
Molecular Weight603.79 g/mol
Exact Mass603.32
IUPAC Nametert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate
SMILESCCCCNc1ncc(-c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C29H45N7O5S/c1-5-6-15-30-27-32-19-24(26(34-27)33-20-7-9-22(37)10-8-20)25-12-11-23(18-31-25)42(39,40)35-21-13-16-36(17-14-21)28(38)41-29(2,3)4/h11-12,18-22,35,37H,5-10,13-17H2,1-4H3,(H2,30,32,33,34)
InChIKeyHTDKWVKQWRRMGU-UHFFFAOYSA-N
XLogP4.14
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate (CID 118439915) is tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate is CCCCNc1ncc(-c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is HTDKWVKQWRRMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O5S/c1-5-6-15-30-27-32-19-24(26(34-27)33-20-7-9-22(37)10-8-20)25-12-11-23(18-31-25)42(39,40)35-21-13-16-36(17-14-21)28(38)41-29(2,3)4/h11-12,18-22,35,37H,5-10,13-17H2,1-4H3,(H2,30,32,33,34).
What are the key properties of tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 603.79 g/mol, XLogP of 4.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 118439915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).