1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine

C22H20N6 — CID 59555595

IUPAC1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILESc1ccc2c(CCNc3ccc(Nc4ncnc5[nH]ccc45)cc3)c[nH]c2c1
InChIInChI=1S/C22H20N6/c1-2-4-20-18(3-1)15(13-25-20)9-11-23-16-5-7-17(8-6-16)28-22-19-10-12-24-21(19)26-14-27-22/h1-8,10,12-14,23,25H,9,11H2,(H2,24,26,27,28)
InChIKeyYOVMFBPWITTWHC-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.84
Rot. Bonds6

About 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine

1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine (PubChem CID 59555595) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
PubChem CID59555595
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILESc1ccc2c(CCNc3ccc(Nc4ncnc5[nH]ccc45)cc3)c[nH]c2c1
InChIInChI=1S/C22H20N6/c1-2-4-20-18(3-1)15(13-25-20)9-11-23-16-5-7-17(8-6-16)28-22-19-10-12-24-21(19)26-14-27-22/h1-8,10,12-14,23,25H,9,11H2,(H2,24,26,27,28)
InChIKeyYOVMFBPWITTWHC-UHFFFAOYSA-N
XLogP4.84
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,6-N-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112862352
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-4-ylmethyl)benzene-1,4-diamine
CID 59555658
N-[2-(1H-indol-3-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430596
4-N-(4-chlorophenyl)-6-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112862383
4-N-[2-(1H-indol-3-yl)ethyl]-6-methoxypyrimidine-4,5-diamine
CID 82455159
3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 117027085
N-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174669328
N-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875100
[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2,3-dihydropyridin-2-yl]methanol
CID 143202751
4-N-(3,5-dichloropyridazin-4-yl)-1-N-[2-(1H-indol-3-yl)ethyl]benzene-1,4-diamine
CID 59555711
1-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2-pyridinyl]ethanol
CID 59555722
methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate
CID 59555814

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine (CID 59555595) is 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine is c1ccc2c(CCNc3ccc(Nc4ncnc5[nH]ccc45)cc3)c[nH]c2c1.
What is the InChIKey of 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
The InChIKey is YOVMFBPWITTWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-2-4-20-18(3-1)15(13-25-20)9-11-23-16-5-7-17(8-6-16)28-22-19-10-12-24-21(19)26-14-27-22/h1-8,10,12-14,23,25H,9,11H2,(H2,24,26,27,28).
What are the key properties of 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine has a molecular weight of 368.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 59555595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).