(3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide

C29H40N8O — CID 118155988

IUPAC(3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1cc(-c2cc(Nc3cc4n(n3)CCN(C)C4)ncn2)ccc1CNC(=O)N1CC[C@](C)(C(C)(C)C)C1
InChIInChI=1S/C29H40N8O/c1-20-13-21(7-8-22(20)16-30-27(38)36-10-9-29(5,18-36)28(2,3)4)24-15-25(32-19-31-24)33-26-14-23-17-35(6)11-12-37(23)34-26/h7-8,13-15,19H,9-12,16-18H2,1-6H3,(H,30,38)(H,31,32,33,34)/t29-/m0/s1
InChIKeyNEXQHYSQISCENT-LJAQVGFWSA-N
MW516.69 g/mol
LogP4.81
Rot. Bonds5

About (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide

(3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118155988) has the molecular formula C29H40N8O and a molecular weight of 516.69 g/mol. Its IUPAC name is (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID118155988
Molecular FormulaC29H40N8O
Molecular Weight516.69 g/mol
Exact Mass516.33
IUPAC Name(3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1cc(-c2cc(Nc3cc4n(n3)CCN(C)C4)ncn2)ccc1CNC(=O)N1CC[C@](C)(C(C)(C)C)C1
InChIInChI=1S/C29H40N8O/c1-20-13-21(7-8-22(20)16-30-27(38)36-10-9-29(5,18-36)28(2,3)4)24-15-25(32-19-31-24)33-26-14-23-17-35(6)11-12-37(23)34-26/h7-8,13-15,19H,9-12,16-18H2,1-6H3,(H,30,38)(H,31,32,33,34)/t29-/m0/s1
InChIKeyNEXQHYSQISCENT-LJAQVGFWSA-N
XLogP4.81
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide (CID 118155988) is (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide is Cc1cc(-c2cc(Nc3cc4n(n3)CCN(C)C4)ncn2)ccc1CNC(=O)N1CC[C@](C)(C(C)(C)C)C1.
What is the InChIKey of (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is NEXQHYSQISCENT-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H40N8O/c1-20-13-21(7-8-22(20)16-30-27(38)36-10-9-29(5,18-36)28(2,3)4)24-15-25(32-19-31-24)33-26-14-23-17-35(6)11-12-37(23)34-26/h7-8,13-15,19H,9-12,16-18H2,1-6H3,(H,30,38)(H,31,32,33,34)/t29-/m0/s1.
What are the key properties of (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide?
(3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-tert-butyl-3-methyl-N-[[2-methyl-4-[6-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118155988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).