tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate

C22H30N6O4 — CID 137049034

IUPACtert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCc1c(C(=O)N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C22H30N6O4/c1-13-16(11-23-28(13)20-24-17-8-6-7-15(17)18(29)25-20)19(30)27-10-9-14(12-27)26(5)21(31)32-22(2,3)4/h11,14H,6-10,12H2,1-5H3,(H,24,25,29)/t14-/m1/s1
InChIKeySGEICJVOGBDTKF-CQSZACIVSA-N
MW442.52 g/mol
LogP1.83
Rot. Bonds3

About tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 137049034) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID137049034
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Nametert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCc1c(C(=O)N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C22H30N6O4/c1-13-16(11-23-28(13)20-24-17-8-6-7-15(17)18(29)25-20)19(30)27-10-9-14(12-27)26(5)21(31)32-22(2,3)4/h11,14H,6-10,12H2,1-5H3,(H,24,25,29)/t14-/m1/s1
InChIKeySGEICJVOGBDTKF-CQSZACIVSA-N
XLogP1.83
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate (CID 137049034) is tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate is Cc1c(C(=O)N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SGEICJVOGBDTKF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-13-16(11-23-28(13)20-24-17-8-6-7-15(17)18(29)25-20)19(30)27-10-9-14(12-27)26(5)21(31)32-22(2,3)4/h11,14H,6-10,12H2,1-5H3,(H,24,25,29)/t14-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 137049034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).