N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine

C25H25N9 — CID 18342778

IUPACN'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(NCCN)n4)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H25N9/c1-17(18-5-3-2-4-6-18)31-25-28-13-10-23(33-25)34-16-30-21-15-19(7-8-22(21)34)20-9-12-27-24(32-20)29-14-11-26/h2-10,12-13,15-17H,11,14,26H2,1H3,(H,27,29,32)(H,28,31,33)/t17-/m0/s1
InChIKeyJZHWBHVNCHWIBU-KRWDZBQOSA-N
MW451.54 g/mol
LogP3.82
Rot. Bonds8

About N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine

N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 18342778) has the molecular formula C25H25N9 and a molecular weight of 451.54 g/mol. Its IUPAC name is N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID18342778
Molecular FormulaC25H25N9
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC NameN'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(NCCN)n4)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H25N9/c1-17(18-5-3-2-4-6-18)31-25-28-13-10-23(33-25)34-16-30-21-15-19(7-8-22(21)34)20-9-12-27-24(32-20)29-14-11-26/h2-10,12-13,15-17H,11,14,26H2,1H3,(H,27,29,32)(H,28,31,33)/t17-/m0/s1
InChIKeyJZHWBHVNCHWIBU-KRWDZBQOSA-N
XLogP3.82
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine (CID 18342778) is N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine is C[C@H](Nc1nccc(-n2cnc3cc(-c4ccnc(NCCN)n4)ccc32)n1)c1ccccc1.
What is the InChIKey of N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is JZHWBHVNCHWIBU-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N9/c1-17(18-5-3-2-4-6-18)31-25-28-13-10-23(33-25)34-16-30-21-15-19(7-8-22(21)34)20-9-12-27-24(32-20)29-14-11-26/h2-10,12-13,15-17H,11,14,26H2,1H3,(H,27,29,32)(H,28,31,33)/t17-/m0/s1.
What are the key properties of N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine?
N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 451.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 18342778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).