4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C28H33N7O — CID 57403636

IUPAC4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(N2CCc3ccccc32)c2cc[nH]c2n1
InChIInChI=1S/C28H33N7O/c1-19(2)33-14-16-34(17-15-33)21-8-9-23(25(18-21)36-3)30-28-31-26-22(10-12-29-26)27(32-28)35-13-11-20-6-4-5-7-24(20)35/h4-10,12,18-19H,11,13-17H2,1-3H3,(H2,29,30,31,32)
InChIKeyPBRMEEVTCOKOPT-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.93
Rot. Bonds6

About 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 57403636) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID57403636
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(N2CCc3ccccc32)c2cc[nH]c2n1
InChIInChI=1S/C28H33N7O/c1-19(2)33-14-16-34(17-15-33)21-8-9-23(25(18-21)36-3)30-28-31-26-22(10-12-29-26)27(32-28)35-13-11-20-6-4-5-7-24(20)35/h4-10,12,18-19H,11,13-17H2,1-3H3,(H2,29,30,31,32)
InChIKeyPBRMEEVTCOKOPT-UHFFFAOYSA-N
XLogP4.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 57403636) is 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(N2CCc3ccccc32)c2cc[nH]c2n1.
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is PBRMEEVTCOKOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-19(2)33-14-16-34(17-15-33)21-8-9-23(25(18-21)36-3)30-28-31-26-22(10-12-29-26)27(32-28)35-13-11-20-6-4-5-7-24(20)35/h4-10,12,18-19H,11,13-17H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 483.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-yl)-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 57403636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).