5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine

C23H22BrN7 — CID 10073679

IUPAC5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)nc1NCc1ccccn1
InChIInChI=1S/C23H22BrN7/c24-20-14-29-23(31-22(20)28-12-17-3-1-2-8-26-17)30-16-4-5-21-18(11-16)19(13-27-21)15-6-9-25-10-7-15/h1-6,8,11,13-14,25,27H,7,9-10,12H2,(H2,28,29,30,31)
InChIKeyOLPMJTSBGMEUAC-UHFFFAOYSA-N
MW476.38 g/mol
LogP4.85
Rot. Bonds6

About 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine

5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine (PubChem CID 10073679) has the molecular formula C23H22BrN7 and a molecular weight of 476.38 g/mol. Its IUPAC name is 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine
PubChem CID10073679
Molecular FormulaC23H22BrN7
Molecular Weight476.38 g/mol
Exact Mass475.11
IUPAC Name5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)nc1NCc1ccccn1
InChIInChI=1S/C23H22BrN7/c24-20-14-29-23(31-22(20)28-12-17-3-1-2-8-26-17)30-16-4-5-21-18(11-16)19(13-27-21)15-6-9-25-10-7-15/h1-6,8,11,13-14,25,27H,7,9-10,12H2,(H2,28,29,30,31)
InChIKeyOLPMJTSBGMEUAC-UHFFFAOYSA-N
XLogP4.85
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine (CID 10073679) is 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine is Brc1cnc(Nc2ccc3[nH]cc(C4=CCNCC4)c3c2)nc1NCc1ccccn1.
What is the InChIKey of 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is OLPMJTSBGMEUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7/c24-20-14-29-23(31-22(20)28-12-17-3-1-2-8-26-17)30-16-4-5-21-18(11-16)19(13-27-21)15-6-9-25-10-7-15/h1-6,8,11,13-14,25,27H,7,9-10,12H2,(H2,28,29,30,31).
What are the key properties of 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine?
5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 476.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10073679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).