4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine

C42H49ClF4N8S2 — CID 159233229

IUPAC4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1cc2c(Cl)ncnc2s1.CC(C)c1cc2c(NC3CCN(Cc4cc(F)cc(F)c4)CC3)ncnc2s1.NC1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H24F2N4S.C12H16F2N2.C9H9ClN2S/c1-13(2)19-10-18-20(24-12-25-21(18)28-19)26-17-3-5-27(6-4-17)11-14-7-15(22)9-16(23)8-14;13-10-5-9(6-11(14)7-10)8-16-3-1-12(15)2-4-16;1-5(2)7-3-6-8(10)11-4-12-9(6)13-7/h7-10,12-13,17H,3-6,11H2,1-2H3,(H,24,25,26);5-7,12H,1-4,8,15H2;3-5H,1-2H3
InChIKeyKTDSBICBWUNQCE-UHFFFAOYSA-N
MW841.49 g/mol
LogP10.53
Rot. Bonds8

About 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine

4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 159233229) has the molecular formula C42H49ClF4N8S2 and a molecular weight of 841.49 g/mol. Its IUPAC name is 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID159233229
Molecular FormulaC42H49ClF4N8S2
Molecular Weight841.49 g/mol
Exact Mass840.31
IUPAC Name4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1cc2c(Cl)ncnc2s1.CC(C)c1cc2c(NC3CCN(Cc4cc(F)cc(F)c4)CC3)ncnc2s1.NC1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H24F2N4S.C12H16F2N2.C9H9ClN2S/c1-13(2)19-10-18-20(24-12-25-21(18)28-19)26-17-3-5-27(6-4-17)11-14-7-15(22)9-16(23)8-14;13-10-5-9(6-11(14)7-10)8-16-3-1-12(15)2-4-16;1-5(2)7-3-6-8(10)11-4-12-9(6)13-7/h7-10,12-13,17H,3-6,11H2,1-2H3,(H,24,25,26);5-7,12H,1-4,8,15H2;3-5H,1-2H3
InChIKeyKTDSBICBWUNQCE-UHFFFAOYSA-N
XLogP10.53
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.49
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 159233229) is 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine is CC(C)c1cc2c(Cl)ncnc2s1.CC(C)c1cc2c(NC3CCN(Cc4cc(F)cc(F)c4)CC3)ncnc2s1.NC1CCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is KTDSBICBWUNQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4S.C12H16F2N2.C9H9ClN2S/c1-13(2)19-10-18-20(24-12-25-21(18)28-19)26-17-3-5-27(6-4-17)11-14-7-15(22)9-16(23)8-14;13-10-5-9(6-11(14)7-10)8-16-3-1-12(15)2-4-16;1-5(2)7-3-6-8(10)11-4-12-9(6)13-7/h7-10,12-13,17H,3-6,11H2,1-2H3,(H,24,25,26);5-7,12H,1-4,8,15H2;3-5H,1-2H3.
What are the key properties of 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine?
4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 841.49 g/mol, XLogP of 10.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-propan-2-ylthieno[2,3-d]pyrimidine;1-[(3,5-difluorophenyl)methyl]piperidin-4-amine;N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-propan-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159233229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).