[4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

C23H30N6O2 — CID 123173957

IUPAC[4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(Nc2ncnc3[nH]cc(C(=O)N4CCN(C)CC4)c23)c(OC(C)C)cc1C
InChIInChI=1S/C23H30N6O2/c1-14(2)31-19-11-16(4)15(3)10-18(19)27-22-20-17(12-24-21(20)25-13-26-22)23(30)29-8-6-28(5)7-9-29/h10-14H,6-9H2,1-5H3,(H2,24,25,26,27)
InChIKeyFYAZECMUVDMVLP-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.49
Rot. Bonds5

About [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

[4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 123173957) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID123173957
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name[4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(Nc2ncnc3[nH]cc(C(=O)N4CCN(C)CC4)c23)c(OC(C)C)cc1C
InChIInChI=1S/C23H30N6O2/c1-14(2)31-19-11-16(4)15(3)10-18(19)27-22-20-17(12-24-21(20)25-13-26-22)23(30)29-8-6-28(5)7-9-29/h10-14H,6-9H2,1-5H3,(H2,24,25,26,27)
InChIKeyFYAZECMUVDMVLP-UHFFFAOYSA-N
XLogP3.49
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 123173957) is [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(Nc2ncnc3[nH]cc(C(=O)N4CCN(C)CC4)c23)c(OC(C)C)cc1C.
What is the InChIKey of [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FYAZECMUVDMVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-14(2)31-19-11-16(4)15(3)10-18(19)27-22-20-17(12-24-21(20)25-13-26-22)23(30)29-8-6-28(5)7-9-29/h10-14H,6-9H2,1-5H3,(H2,24,25,26,27).
What are the key properties of [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 422.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 123173957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).