N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine

C26H25N7 — CID 70980034

IUPACN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2ccc3ccn(C)c3c2)n1
InChIInChI=1S/C26H25N7/c1-16(19-5-4-6-20(11-19)22-14-28-26(27)29-15-22)30-25-13-23(31-17(2)32-25)21-8-7-18-9-10-33(3)24(18)12-21/h4-16H,1-3H3,(H2,27,28,29)(H,30,31,32)/t16-/m0/s1
InChIKeyQQYYRMIOFBMEBV-INIZCTEOSA-N
MW435.54 g/mol
LogP5.16
Rot. Bonds5

About N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine

N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine (PubChem CID 70980034) has the molecular formula C26H25N7 and a molecular weight of 435.54 g/mol. Its IUPAC name is N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine
PubChem CID70980034
Molecular FormulaC26H25N7
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC NameN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2ccc3ccn(C)c3c2)n1
InChIInChI=1S/C26H25N7/c1-16(19-5-4-6-20(11-19)22-14-28-26(27)29-15-22)30-25-13-23(31-17(2)32-25)21-8-7-18-9-10-33(3)24(18)12-21/h4-16H,1-3H3,(H2,27,28,29)(H,30,31,32)/t16-/m0/s1
InChIKeyQQYYRMIOFBMEBV-INIZCTEOSA-N
XLogP5.16
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine (CID 70980034) is N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2ccc3ccn(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine?
The InChIKey is QQYYRMIOFBMEBV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N7/c1-16(19-5-4-6-20(11-19)22-14-28-26(27)29-15-22)30-25-13-23(31-17(2)32-25)21-8-7-18-9-10-33(3)24(18)12-21/h4-16H,1-3H3,(H2,27,28,29)(H,30,31,32)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine has a molecular weight of 435.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 70980034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).