4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C28H34N8O — CID 44581766

IUPAC4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3c2NCC3)c2cc[nH]c2n1
InChIInChI=1S/C28H34N8O/c1-18(2)35-13-15-36(16-14-35)20-7-8-22(24(17-20)37-3)32-28-33-26-21(10-12-30-26)27(34-28)31-23-6-4-5-19-9-11-29-25(19)23/h4-8,10,12,17-18,29H,9,11,13-16H2,1-3H3,(H3,30,31,32,33,34)
InChIKeyWQXINTAFZSVSHG-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.95
Rot. Bonds7

About 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 44581766) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID44581766
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3c2NCC3)c2cc[nH]c2n1
InChIInChI=1S/C28H34N8O/c1-18(2)35-13-15-36(16-14-35)20-7-8-22(24(17-20)37-3)32-28-33-26-21(10-12-30-26)27(34-28)31-23-6-4-5-19-9-11-29-25(19)23/h4-8,10,12,17-18,29H,9,11,13-16H2,1-3H3,(H3,30,31,32,33,34)
InChIKeyWQXINTAFZSVSHG-UHFFFAOYSA-N
XLogP4.95
TPSA93.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 44581766) is 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3c2NCC3)c2cc[nH]c2n1.
What is the InChIKey of 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is WQXINTAFZSVSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-18(2)35-13-15-36(16-14-35)20-7-8-22(24(17-20)37-3)32-28-33-26-21(10-12-30-26)27(34-28)31-23-6-4-5-19-9-11-29-25(19)23/h4-8,10,12,17-18,29H,9,11,13-16H2,1-3H3,(H3,30,31,32,33,34).
What are the key properties of 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 498.64 g/mol, XLogP of 4.95, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 44581766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).