4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine

C29H41N5O3S2 — CID 158058816

IUPAC4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine
SMILESCOc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCC(C(C)C)CC4)c(C)sc23)cc1CS(C)(=O)=O
InChIInChI=1S/C29H41N5O3S2/c1-19(2)21-9-13-33(14-10-21)17-24-20(3)38-27-25(31-29(32-26(24)27)34-11-7-6-8-12-34)22-15-23(18-39(5,35)36)28(37-4)30-16-22/h15-16,19,21H,6-14,17-18H2,1-5H3
InChIKeyYCRPDKSZUHTLBF-UHFFFAOYSA-N
MW571.81 g/mol
LogP5.47
Rot. Bonds8

About 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine

4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine (PubChem CID 158058816) has the molecular formula C29H41N5O3S2 and a molecular weight of 571.81 g/mol. Its IUPAC name is 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine
PubChem CID158058816
Molecular FormulaC29H41N5O3S2
Molecular Weight571.81 g/mol
Exact Mass571.27
IUPAC Name4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine
SMILESCOc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCC(C(C)C)CC4)c(C)sc23)cc1CS(C)(=O)=O
InChIInChI=1S/C29H41N5O3S2/c1-19(2)21-9-13-33(14-10-21)17-24-20(3)38-27-25(31-29(32-26(24)27)34-11-7-6-8-12-34)22-15-23(18-39(5,35)36)28(37-4)30-16-22/h15-16,19,21H,6-14,17-18H2,1-5H3
InChIKeyYCRPDKSZUHTLBF-UHFFFAOYSA-N
XLogP5.47
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine (CID 158058816) is 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine is COc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCC(C(C)C)CC4)c(C)sc23)cc1CS(C)(=O)=O.
What is the InChIKey of 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine?
The InChIKey is YCRPDKSZUHTLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3S2/c1-19(2)21-9-13-33(14-10-21)17-24-20(3)38-27-25(31-29(32-26(24)27)34-11-7-6-8-12-34)22-15-23(18-39(5,35)36)28(37-4)30-16-22/h15-16,19,21H,6-14,17-18H2,1-5H3.
What are the key properties of 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine?
4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine has a molecular weight of 571.81 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 158058816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).