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

C25H29ClN8O2 — CID 171991029

IUPACN-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(Cl)c43)ncn2)ccc1C1NNNN1
InChIInChI=1S/C25H29ClN8O2/c1-4-36-22-12-16(5-6-17(22)25-30-32-33-31-25)20-13-23(29-14-28-20)27-9-10-34-15(2)11-18-21(35-3)8-7-19(26)24(18)34/h5-8,11-14,25,30-33H,4,9-10H2,1-3H3,(H,27,28,29)
InChIKeyNEIHWEUUQRQCCS-UHFFFAOYSA-N
MW509.01 g/mol
LogP3.70
Rot. Bonds9

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

N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine (PubChem CID 171991029) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine
PubChem CID171991029
Molecular FormulaC25H29ClN8O2
Molecular Weight509.01 g/mol
Exact Mass508.21
IUPAC NameN-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(Cl)c43)ncn2)ccc1C1NNNN1
InChIInChI=1S/C25H29ClN8O2/c1-4-36-22-12-16(5-6-17(22)25-30-32-33-31-25)20-13-23(29-14-28-20)27-9-10-34-15(2)11-18-21(35-3)8-7-19(26)24(18)34/h5-8,11-14,25,30-33H,4,9-10H2,1-3H3,(H,27,28,29)
InChIKeyNEIHWEUUQRQCCS-UHFFFAOYSA-N
XLogP3.70
TPSA109.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-ethoxy-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-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine (CID 171991029) is N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-ethoxy-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-ethoxy-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-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine is CCOc1cc(-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-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine?
The InChIKey is NEIHWEUUQRQCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-4-36-22-12-16(5-6-17(22)25-30-32-33-31-25)20-13-23(29-14-28-20)27-9-10-34-15(2)11-18-21(35-3)8-7-19(26)24(18)34/h5-8,11-14,25,30-33H,4,9-10H2,1-3H3,(H,27,28,29).
What are the key properties of N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine?
N-[2-(7-chloro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[3-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine has a molecular weight of 509.01 g/mol, XLogP of 3.70, 9 rotatable bonds, 5 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-ethoxy-4-(tetrazolidin-5-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 171991029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).