N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine

C25H30ClN9O — CID 171991030

IUPACN-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine
SMILESCCNc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(Cl)c43)ncn2)ccc1C1NNNN1
InChIInChI=1S/C25H30ClN9O/c1-4-27-21-12-16(5-6-17(21)25-31-33-34-32-25)20-13-23(30-14-29-20)28-9-10-35-15(2)11-18-22(36-3)8-7-19(26)24(18)35/h5-8,11-14,25,27,31-34H,4,9-10H2,1-3H3,(H,28,29,30)
InChIKeyFWSOGNWGBGNYTG-UHFFFAOYSA-N
MW508.03 g/mol
LogP3.73
Rot. Bonds9

About N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine

N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine (PubChem CID 171991030) has the molecular formula C25H30ClN9O and a molecular weight of 508.03 g/mol. Its IUPAC name is N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine
PubChem CID171991030
Molecular FormulaC25H30ClN9O
Molecular Weight508.03 g/mol
Exact Mass507.23
IUPAC NameN-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine
SMILESCCNc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(Cl)c43)ncn2)ccc1C1NNNN1
InChIInChI=1S/C25H30ClN9O/c1-4-27-21-12-16(5-6-17(21)25-31-33-34-32-25)20-13-23(30-14-29-20)28-9-10-35-15(2)11-18-22(36-3)8-7-19(26)24(18)35/h5-8,11-14,25,27,31-34H,4,9-10H2,1-3H3,(H,28,29,30)
InChIKeyFWSOGNWGBGNYTG-UHFFFAOYSA-N
XLogP3.73
TPSA112.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-(4-chloro-2-methoxyphenyl)pyrazolidin-3-yl]-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-3-amine
CID 168300319
US20230391786, Example 204
CID 170795251
US12011444, Example 63
CID 135333321
US12011444, Example 92
CID 135333438
US12011444, Example 83
CID 135333474
US12011444, Example 68
CID 135333784
US12011444, Example 661
CID 141525295
US12011444, Example 27
CID 141525301
US12011444, Example 208
CID 141525352
US12011444, Example 665
CID 141525353
US12011444, Example 753
CID 149698588
US12011444, Example 24
CID 156759919

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine (CID 171991030) is N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine is CCNc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(Cl)c43)ncn2)ccc1C1NNNN1.
What is the InChIKey of N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine?
The InChIKey is FWSOGNWGBGNYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN9O/c1-4-27-21-12-16(5-6-17(21)25-31-33-34-32-25)20-13-23(30-14-29-20)28-9-10-35-15(2)11-18-22(36-3)8-7-19(26)24(18)35/h5-8,11-14,25,27,31-34H,4,9-10H2,1-3H3,(H,28,29,30).
What are the key properties of N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine?
N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine has a molecular weight of 508.03 g/mol, XLogP of 3.73, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-(ethylamino)-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 171991030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).