N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

C27H25N5S — CID 11224757

IUPACN-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
SMILESC(#C[C@@H]1CCCN1)c1cc2ncnc(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2s1
InChIInChI=1S/C27H25N5S/c1-2-5-19(6-3-1)17-32-14-12-20-15-22(9-11-25(20)32)31-27-26-24(29-18-30-27)16-23(33-26)10-8-21-7-4-13-28-21/h1-3,5-6,9,11,15-16,18,21,28H,4,7,12-14,17H2,(H,29,30,31)/t21-/m0/s1
InChIKeyCWWBYMVRRLPSGY-NRFANRHFSA-N
MW451.60 g/mol
LogP5.10
Rot. Bonds4

About N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11224757) has the molecular formula C27H25N5S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID11224757
Molecular FormulaC27H25N5S
Molecular Weight451.60 g/mol
Exact Mass451.18
IUPAC NameN-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
SMILESC(#C[C@@H]1CCCN1)c1cc2ncnc(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2s1
InChIInChI=1S/C27H25N5S/c1-2-5-19(6-3-1)17-32-14-12-20-15-22(9-11-25(20)32)31-27-26-24(29-18-30-27)16-23(33-26)10-8-21-7-4-13-28-21/h1-3,5-6,9,11,15-16,18,21,28H,4,7,12-14,17H2,(H,29,30,31)/t21-/m0/s1
InChIKeyCWWBYMVRRLPSGY-NRFANRHFSA-N
XLogP5.10
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydroindol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11328938
N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11178453
N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11268260
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 90950583
N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11340191
N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
CID 90948871
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11488192
6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
CID 11409542
N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 91158360
N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide
CID 91240367
[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
CID 25263254
N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
CID 44527958

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 11224757) is N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is C(#C[C@@H]1CCCN1)c1cc2ncnc(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2s1.
What is the InChIKey of N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CWWBYMVRRLPSGY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25N5S/c1-2-5-19(6-3-1)17-32-14-12-20-15-22(9-11-25(20)32)31-27-26-24(29-18-30-27)16-23(33-26)10-8-21-7-4-13-28-21/h1-3,5-6,9,11,15-16,18,21,28H,4,7,12-14,17H2,(H,29,30,31)/t21-/m0/s1.
What are the key properties of N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?
N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 451.60 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11224757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).