N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride

C37H41Cl3N10O5 — CID 68922140

IUPACN-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)nc(N4CCC(NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C37H40Cl2N10O5.ClH/c1-2-29(50)45-27-16-28(32(52)31(27)51)49-20-42-30-33(41-19-37(54,21-5-9-23(38)10-6-21)22-7-11-24(39)12-8-22)46-35(47-34(30)49)48-15-13-26(18-48)44-36(53)43-25-4-3-14-40-17-25;/h3-12,14,17,20,26-28,31-32,51-52,54H,2,13,15-16,18-19H2,1H3,(H,45,50)(H,41,46,47)(H2,43,44,53);1H/t26?,27-,28+,31+,32-;/m0./s1
InChIKeySINZHXCSGAHXAO-OYTQINJZSA-N
MW812.16 g/mol
LogP4.26
Rot. Bonds11

About N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride

N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride (PubChem CID 68922140) has the molecular formula C37H41Cl3N10O5 and a molecular weight of 812.16 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
PubChem CID68922140
Molecular FormulaC37H41Cl3N10O5
Molecular Weight812.16 g/mol
Exact Mass810.23
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)nc(N4CCC(NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C37H40Cl2N10O5.ClH/c1-2-29(50)45-27-16-28(32(52)31(27)51)49-20-42-30-33(41-19-37(54,21-5-9-23(38)10-6-21)22-7-11-24(39)12-8-22)46-35(47-34(30)49)48-15-13-26(18-48)44-36(53)43-25-4-3-14-40-17-25;/h3-12,14,17,20,26-28,31-32,51-52,54H,2,13,15-16,18-19H2,1H3,(H,45,50)(H,41,46,47)(H2,43,44,53);1H/t26?,27-,28+,31+,32-;/m0./s1
InChIKeySINZHXCSGAHXAO-OYTQINJZSA-N
XLogP4.26
TPSA202.68 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.16
LogP ≤ 54.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride (CID 68922140) is N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)nc(N4CCC(NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride?
The InChIKey is SINZHXCSGAHXAO-OYTQINJZSA-N. The full InChI is InChI=1S/C37H40Cl2N10O5.ClH/c1-2-29(50)45-27-16-28(32(52)31(27)51)49-20-42-30-33(41-19-37(54,21-5-9-23(38)10-6-21)22-7-11-24(39)12-8-22)46-35(47-34(30)49)48-15-13-26(18-48)44-36(53)43-25-4-3-14-40-17-25;/h3-12,14,17,20,26-28,31-32,51-52,54H,2,13,15-16,18-19H2,1H3,(H,45,50)(H,41,46,47)(H2,43,44,53);1H/t26?,27-,28+,31+,32-;/m0./s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride?
N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride has a molecular weight of 812.16 g/mol, XLogP of 4.26, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride is sourced from PubChem (CID 68922140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).