N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride

C32H39ClN12O2 — CID 45263820

IUPACN-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc3nc(Nc4ccc(NC(=O)c5ccc6ccccc6c5O)cc4)nc(N4C[C@H](N)C[C@H](N)C4)c3[nH]2)C1
InChIInChI=1S/C32H38N12O2.ClH/c33-18-11-19(34)14-43(13-18)29-26-28(41-32(39-26)44-15-20(35)12-21(36)16-44)40-31(42-29)38-23-8-6-22(7-9-23)37-30(46)25-10-5-17-3-1-2-4-24(17)27(25)45;/h1-10,18-21,45H,11-16,33-36H2,(H,37,46)(H2,38,39,40,41,42);1H/t18-,19+,20-,21+;
InChIKeyPDRYCRBKKNQSAK-FZPKMPHISA-N
MW659.20 g/mol
LogP2.36
Rot. Bonds6

About N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride

N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride (PubChem CID 45263820) has the molecular formula C32H39ClN12O2 and a molecular weight of 659.20 g/mol. Its IUPAC name is N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
PubChem CID45263820
Molecular FormulaC32H39ClN12O2
Molecular Weight659.20 g/mol
Exact Mass658.30
IUPAC NameN-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc3nc(Nc4ccc(NC(=O)c5ccc6ccccc6c5O)cc4)nc(N4C[C@H](N)C[C@H](N)C4)c3[nH]2)C1
InChIInChI=1S/C32H38N12O2.ClH/c33-18-11-19(34)14-43(13-18)29-26-28(41-32(39-26)44-15-20(35)12-21(36)16-44)40-31(42-29)38-23-8-6-22(7-9-23)37-30(46)25-10-5-17-3-1-2-4-24(17)27(25)45;/h1-10,18-21,45H,11-16,33-36H2,(H,37,46)(H2,38,39,40,41,42);1H/t18-,19+,20-,21+;
InChIKeyPDRYCRBKKNQSAK-FZPKMPHISA-N
XLogP2.36
TPSA226.38 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.20
LogP ≤ 52.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride (CID 45263820) is N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc3nc(Nc4ccc(NC(=O)c5ccc6ccccc6c5O)cc4)nc(N4C[C@H](N)C[C@H](N)C4)c3[nH]2)C1.
What is the InChIKey of N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?
The InChIKey is PDRYCRBKKNQSAK-FZPKMPHISA-N. The full InChI is InChI=1S/C32H38N12O2.ClH/c33-18-11-19(34)14-43(13-18)29-26-28(41-32(39-26)44-15-20(35)12-21(36)16-44)40-31(42-29)38-23-8-6-22(7-9-23)37-30(46)25-10-5-17-3-1-2-4-24(17)27(25)45;/h1-10,18-21,45H,11-16,33-36H2,(H,37,46)(H2,38,39,40,41,42);1H/t18-,19+,20-,21+;.
What are the key properties of N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?
N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride has a molecular weight of 659.20 g/mol, XLogP of 2.36, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6,8-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 45263820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).