2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide

C39H33ClF2N10OS2 — CID 67134810

IUPAC2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide
SMILESNC(=O)c1ccc(Cl)cc1N([C@@H]1CCN(c2nc(N)nc3sc(-c4ccc(F)cc4)cc23)C1)N1CCN(c2ncc3cc(-c4ccc(F)cc4)sc3n2)CC1
InChIInChI=1S/C39H33ClF2N10OS2/c40-25-5-10-29(34(43)53)31(18-25)52(28-11-12-50(21-28)35-30-19-33(23-3-8-27(42)9-4-23)55-37(30)47-38(44)46-35)51-15-13-49(14-16-51)39-45-20-24-17-32(54-36(24)48-39)22-1-6-26(41)7-2-22/h1-10,17-20,28H,11-16,21H2,(H2,43,53)(H2,44,46,47)/t28-/m1/s1
InChIKeyNDECSHVMVIHPHM-MUUNZHRXSA-N
MW795.35 g/mol
LogP7.47
Rot. Bonds8

About 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide

2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide (PubChem CID 67134810) has the molecular formula C39H33ClF2N10OS2 and a molecular weight of 795.35 g/mol. Its IUPAC name is 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide.

Molecular Properties

Compound Name2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide
PubChem CID67134810
Molecular FormulaC39H33ClF2N10OS2
Molecular Weight795.35 g/mol
Exact Mass794.19
IUPAC Name2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide
SMILESNC(=O)c1ccc(Cl)cc1N([C@@H]1CCN(c2nc(N)nc3sc(-c4ccc(F)cc4)cc23)C1)N1CCN(c2ncc3cc(-c4ccc(F)cc4)sc3n2)CC1
InChIInChI=1S/C39H33ClF2N10OS2/c40-25-5-10-29(34(43)53)31(18-25)52(28-11-12-50(21-28)35-30-19-33(23-3-8-27(42)9-4-23)55-37(30)47-38(44)46-35)51-15-13-49(14-16-51)39-45-20-24-17-32(54-36(24)48-39)22-1-6-26(41)7-2-22/h1-10,17-20,28H,11-16,21H2,(H2,43,53)(H2,44,46,47)/t28-/m1/s1
InChIKeyNDECSHVMVIHPHM-MUUNZHRXSA-N
XLogP7.47
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.35
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide?
The IUPAC name of 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide (CID 67134810) is 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide.
What is the SMILES notation for 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide?
The canonical SMILES for 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide is NC(=O)c1ccc(Cl)cc1N([C@@H]1CCN(c2nc(N)nc3sc(-c4ccc(F)cc4)cc23)C1)N1CCN(c2ncc3cc(-c4ccc(F)cc4)sc3n2)CC1.
What is the InChIKey of 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide?
The InChIKey is NDECSHVMVIHPHM-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H33ClF2N10OS2/c40-25-5-10-29(34(43)53)31(18-25)52(28-11-12-50(21-28)35-30-19-33(23-3-8-27(42)9-4-23)55-37(30)47-38(44)46-35)51-15-13-49(14-16-51)39-45-20-24-17-32(54-36(24)48-39)22-1-6-26(41)7-2-22/h1-10,17-20,28H,11-16,21H2,(H2,43,53)(H2,44,46,47)/t28-/m1/s1.
What are the key properties of 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide?
2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide has a molecular weight of 795.35 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide is sourced from PubChem (CID 67134810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).