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

C23H29FN6O2 — CID 137352544

IUPAC4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCC3CCNCC3)n(C)c12
InChIInChI=1S/C23H29FN6O2/c1-14(2)32-20-10-16(24)4-5-17(20)29-22-21-18(27-13-28-22)11-19(30(21)3)23(31)26-12-15-6-8-25-9-7-15/h4-5,10-11,13-15,25H,6-9,12H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyUUQZSFPVUKCRKO-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.37
Rot. Bonds7

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

4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide (PubChem CID 137352544) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide
PubChem CID137352544
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCC3CCNCC3)n(C)c12
InChIInChI=1S/C23H29FN6O2/c1-14(2)32-20-10-16(24)4-5-17(20)29-22-21-18(27-13-28-22)11-19(30(21)3)23(31)26-12-15-6-8-25-9-7-15/h4-5,10-11,13-15,25H,6-9,12H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyUUQZSFPVUKCRKO-UHFFFAOYSA-N
XLogP3.37
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide (CID 137352544) is 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide is CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCC3CCNCC3)n(C)c12.
What is the InChIKey of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is UUQZSFPVUKCRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-14(2)32-20-10-16(24)4-5-17(20)29-22-21-18(27-13-28-22)11-19(30(21)3)23(31)26-12-15-6-8-25-9-7-15/h4-5,10-11,13-15,25H,6-9,12H2,1-3H3,(H,26,31)(H,27,28,29).
What are the key properties of 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(piperidin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 137352544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).