1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine

C29H33N5 — CID 173137660

IUPAC1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine
SMILESCNC(Cc1ccccc1)CN(C)[C@@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C29H33N5/c1-30-26(18-22-8-4-3-5-9-22)20-33(2)27-15-17-34(21-27)29-31-16-14-28(32-29)25-13-12-23-10-6-7-11-24(23)19-25/h3-14,16,19,26-27,30H,15,17-18,20-21H2,1-2H3/t26?,27-/m1/s1
InChIKeyPTWLDHUYSBMZFX-SSYAZFEXSA-N
MW451.62 g/mol
LogP4.64
Rot. Bonds8

About 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine

1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine (PubChem CID 173137660) has the molecular formula C29H33N5 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine
PubChem CID173137660
Molecular FormulaC29H33N5
Molecular Weight451.62 g/mol
Exact Mass451.27
IUPAC Name1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine
SMILESCNC(Cc1ccccc1)CN(C)[C@@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C29H33N5/c1-30-26(18-22-8-4-3-5-9-22)20-33(2)27-15-17-34(21-27)29-31-16-14-28(32-29)25-13-12-23-10-6-7-11-24(23)19-25/h3-14,16,19,26-27,30H,15,17-18,20-21H2,1-2H3/t26?,27-/m1/s1
InChIKeyPTWLDHUYSBMZFX-SSYAZFEXSA-N
XLogP4.64
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine (CID 173137660) is 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine is CNC(Cc1ccccc1)CN(C)[C@@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1.
What is the InChIKey of 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is PTWLDHUYSBMZFX-SSYAZFEXSA-N. The full InChI is InChI=1S/C29H33N5/c1-30-26(18-22-8-4-3-5-9-22)20-33(2)27-15-17-34(21-27)29-31-16-14-28(32-29)25-13-12-23-10-6-7-11-24(23)19-25/h3-14,16,19,26-27,30H,15,17-18,20-21H2,1-2H3/t26?,27-/m1/s1.
What are the key properties of 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine?
1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 451.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-1-N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 173137660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).