N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid

C31H43F3N10O5 — CID 66630922

IUPACN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC4CCN(c5ccccn5)CC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H42N10O3.C2HF3O2/c1-4-23(40)33-20-15-21(26(42)25(20)41)39-17-31-24-27(32-18-8-12-37(13-9-18)22-7-5-6-11-30-22)34-29(35-28(24)39)38-14-10-19(16-38)36(2)3;3-2(4,5)1(6)7/h5-7,11,17-21,25-26,41-42H,4,8-10,12-16H2,1-3H3,(H,33,40)(H,32,34,35);(H,6,7)/t19-,20+,21-,25-,26+;/m1./s1
InChIKeyRRCJEEUWRNDBLN-QOUHGXRYSA-N
MW692.74 g/mol
LogP1.64
Rot. Bonds8

About N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 66630922) has the molecular formula C31H43F3N10O5 and a molecular weight of 692.74 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID66630922
Molecular FormulaC31H43F3N10O5
Molecular Weight692.74 g/mol
Exact Mass692.34
IUPAC NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC4CCN(c5ccccn5)CC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H42N10O3.C2HF3O2/c1-4-23(40)33-20-15-21(26(42)25(20)41)39-17-31-24-27(32-18-8-12-37(13-9-18)22-7-5-6-11-30-22)34-29(35-28(24)39)38-14-10-19(16-38)36(2)3;3-2(4,5)1(6)7/h5-7,11,17-21,25-26,41-42H,4,8-10,12-16H2,1-3H3,(H,33,40)(H,32,34,35);(H,6,7)/t19-,20+,21-,25-,26+;/m1./s1
InChIKeyRRCJEEUWRNDBLN-QOUHGXRYSA-N
XLogP1.64
TPSA185.10 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.74
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid (CID 66630922) is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC4CCN(c5ccccn5)CC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RRCJEEUWRNDBLN-QOUHGXRYSA-N. The full InChI is InChI=1S/C29H42N10O3.C2HF3O2/c1-4-23(40)33-20-15-21(26(42)25(20)41)39-17-31-24-27(32-18-8-12-37(13-9-18)22-7-5-6-11-30-22)34-29(35-28(24)39)38-14-10-19(16-38)36(2)3;3-2(4,5)1(6)7/h5-7,11,17-21,25-26,41-42H,4,8-10,12-16H2,1-3H3,(H,33,40)(H,32,34,35);(H,6,7)/t19-,20+,21-,25-,26+;/m1./s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 692.74 g/mol, XLogP of 1.64, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66630922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).