4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine

C25H27N5O — CID 175937711

IUPAC4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H](Oc1ccc(-c2cc3c(N4CCN(C)CC4)ncnc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C25H27N5O/c1-18(19-6-4-3-5-7-19)31-21-10-8-20(9-11-21)23-16-22-24(28-23)26-17-27-25(22)30-14-12-29(2)13-15-30/h3-11,16-18H,12-15H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyWKLFKMYCZUHDFZ-SFHVURJKSA-N
MW413.53 g/mol
LogP4.52
Rot. Bonds5

About 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine

4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 175937711) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID175937711
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H](Oc1ccc(-c2cc3c(N4CCN(C)CC4)ncnc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C25H27N5O/c1-18(19-6-4-3-5-7-19)31-21-10-8-20(9-11-21)23-16-22-24(28-23)26-17-27-25(22)30-14-12-29(2)13-15-30/h3-11,16-18H,12-15H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyWKLFKMYCZUHDFZ-SFHVURJKSA-N
XLogP4.52
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 175937711) is 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine is C[C@H](Oc1ccc(-c2cc3c(N4CCN(C)CC4)ncnc3[nH]2)cc1)c1ccccc1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is WKLFKMYCZUHDFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N5O/c1-18(19-6-4-3-5-7-19)31-21-10-8-20(9-11-21)23-16-22-24(28-23)26-17-27-25(22)30-14-12-29(2)13-15-30/h3-11,16-18H,12-15H2,1-2H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 413.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-6-[4-[(1S)-1-phenylethoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 175937711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).