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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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).