tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate

C25H37N7O3 — CID 125001249

IUPACtert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
SMILESCc1nc(Nc2cc(C)[nH]n2)cc([C@H]2CCCN2C(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)n1
InChIInChI=1S/C25H37N7O3/c1-16-14-21(31-30-16)28-20-15-18(26-17(2)27-20)19-10-9-13-32(19)22(33)25(11-7-6-8-12-25)29-23(34)35-24(3,4)5/h14-15,19H,6-13H2,1-5H3,(H,29,34)(H2,26,27,28,30,31)/t19-/m1/s1
InChIKeySBUORLSNMGJYIK-LJQANCHMSA-N
MW483.62 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate

tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 125001249) has the molecular formula C25H37N7O3 and a molecular weight of 483.62 g/mol. Its IUPAC name is tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
PubChem CID125001249
Molecular FormulaC25H37N7O3
Molecular Weight483.62 g/mol
Exact Mass483.30
IUPAC Nametert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
SMILESCc1nc(Nc2cc(C)[nH]n2)cc([C@H]2CCCN2C(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)n1
InChIInChI=1S/C25H37N7O3/c1-16-14-21(31-30-16)28-20-15-18(26-17(2)27-20)19-10-9-13-32(19)22(33)25(11-7-6-8-12-25)29-23(34)35-24(3,4)5/h14-15,19H,6-13H2,1-5H3,(H,29,34)(H2,26,27,28,30,31)/t19-/m1/s1
InChIKeySBUORLSNMGJYIK-LJQANCHMSA-N
XLogP4.45
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate (CID 125001249) is tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate is Cc1nc(Nc2cc(C)[nH]n2)cc([C@H]2CCCN2C(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)n1.
What is the InChIKey of tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
The InChIKey is SBUORLSNMGJYIK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H37N7O3/c1-16-14-21(31-30-16)28-20-15-18(26-17(2)27-20)19-10-9-13-32(19)22(33)25(11-7-6-8-12-25)29-23(34)35-24(3,4)5/h14-15,19H,6-13H2,1-5H3,(H,29,34)(H2,26,27,28,30,31)/t19-/m1/s1.
What are the key properties of tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate?
tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 483.62 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2R)-2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 125001249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).