4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine

C26H25N7O — CID 10238471

IUPAC4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc2)n1
InChIInChI=1S/C26H25N7O/c27-20(11-19-14-31-24-4-2-1-3-23(19)24)16-34-22-12-18(13-29-15-22)17-5-7-21(8-6-17)32-25-9-10-30-26(28)33-25/h1-10,12-15,20,31H,11,16,27H2,(H3,28,30,32,33)/t20-/m0/s1
InChIKeyCIKVOSWVTAMFQS-FQEVSTJZSA-N
MW451.53 g/mol
LogP4.29
Rot. Bonds8

About 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine

4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 10238471) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine
PubChem CID10238471
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc2)n1
InChIInChI=1S/C26H25N7O/c27-20(11-19-14-31-24-4-2-1-3-23(19)24)16-34-22-12-18(13-29-15-22)17-5-7-21(8-6-17)32-25-9-10-30-26(28)33-25/h1-10,12-15,20,31H,11,16,27H2,(H3,28,30,32,33)/t20-/m0/s1
InChIKeyCIKVOSWVTAMFQS-FQEVSTJZSA-N
XLogP4.29
TPSA127.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine (CID 10238471) is 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine is Nc1nccc(Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc2)n1.
What is the InChIKey of 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is CIKVOSWVTAMFQS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N7O/c27-20(11-19-14-31-24-4-2-1-3-23(19)24)16-34-22-12-18(13-29-15-22)17-5-7-21(8-6-17)32-25-9-10-30-26(28)33-25/h1-10,12-15,20,31H,11,16,27H2,(H3,28,30,32,33)/t20-/m0/s1.
What are the key properties of 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine?
4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 451.53 g/mol, XLogP of 4.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10238471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).