4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

C25H32N6O2 — CID 127046092

IUPAC4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIInChI=1S/C25H32N6O2/c1-25(2,3)24(33)29-18-9-7-17(8-10-18)21-19-15-20(30(4)22(19)28-16-27-21)23(32)26-11-14-31-12-5-6-13-31/h7-10,15-16H,5-6,11-14H2,1-4H3,(H,26,32)(H,29,33)
InChIKeyYBFAZCVRVKUCIT-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.45
Rot. Bonds6

About 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 127046092) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID127046092
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21
InChIInChI=1S/C25H32N6O2/c1-25(2,3)24(33)29-18-9-7-17(8-10-18)21-19-15-20(30(4)22(19)28-16-27-21)23(32)26-11-14-31-12-5-6-13-31/h7-10,15-16H,5-6,11-14H2,1-4H3,(H,26,32)(H,29,33)
InChIKeyYBFAZCVRVKUCIT-UHFFFAOYSA-N
XLogP3.45
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 127046092) is 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is Cn1c(C(=O)NCCN2CCCC2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21.
What is the InChIKey of 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YBFAZCVRVKUCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-25(2,3)24(33)29-18-9-7-17(8-10-18)21-19-15-20(30(4)22(19)28-16-27-21)23(32)26-11-14-31-12-5-6-13-31/h7-10,15-16H,5-6,11-14H2,1-4H3,(H,26,32)(H,29,33).
What are the key properties of 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 127046092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).