4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide

C23H30FN7O2 — CID 137352519

IUPAC4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCCN3CCNCC3)n(C)c12
InChIInChI=1S/C23H30FN7O2/c1-15(2)33-20-12-16(24)4-5-17(20)29-22-21-18(27-14-28-22)13-19(30(21)3)23(32)26-8-11-31-9-6-25-7-10-31/h4-5,12-15,25H,6-11H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyQNFNCJXKQUKPAD-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.27
Rot. Bonds8

About 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide

4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide (PubChem CID 137352519) has the molecular formula C23H30FN7O2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide
PubChem CID137352519
Molecular FormulaC23H30FN7O2
Molecular Weight455.54 g/mol
Exact Mass455.24
IUPAC Name4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCCN3CCNCC3)n(C)c12
InChIInChI=1S/C23H30FN7O2/c1-15(2)33-20-12-16(24)4-5-17(20)29-22-21-18(27-14-28-22)13-19(30(21)3)23(32)26-8-11-31-9-6-25-7-10-31/h4-5,12-15,25H,6-11H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyQNFNCJXKQUKPAD-UHFFFAOYSA-N
XLogP2.27
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(dimethylamino)-1-[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylpyrrolo[3,2-d]pyrimidin-6-yl]pentan-1-one
CID 158645095
N-(4-fluoro-2-propan-2-yloxyphenyl)-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 137351485
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
2-(3-fluorophenoxy)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446147
2-(2-fluoroanilino)-N-(2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 119444821
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 43600269
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-piperazin-1-ylethyl)propanamide
CID 119448078
2,6-diazaspiro[3.3]heptan-2-yl-[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methanone
CID 135390355
(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid
CID 130404372
7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 137350649
4-(2,4-difluorophenoxy)-N-(2-piperazin-1-ylethyl)benzamide
CID 119445796
4-bromo-N-(2-piperazin-1-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640202

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide (CID 137352519) is 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide is CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCCN3CCNCC3)n(C)c12.
What is the InChIKey of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is QNFNCJXKQUKPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O2/c1-15(2)33-20-12-16(24)4-5-17(20)29-22-21-18(27-14-28-22)13-19(30(21)3)23(32)26-8-11-31-9-6-25-7-10-31/h4-5,12-15,25H,6-11H2,1-3H3,(H,26,32)(H,27,28,29).
What are the key properties of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-piperazin-1-ylethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 137352519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).