1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

C26H29N5OS — CID 95153701

IUPAC1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1ccc(-c2csc3ncnc(N4CCC[C@H](CN(C)Cc5cccnc5)C4)c23)cc1
InChIInChI=1S/C26H29N5OS/c1-30(14-19-5-3-11-27-13-19)15-20-6-4-12-31(16-20)25-24-23(17-33-26(24)29-18-28-25)21-7-9-22(32-2)10-8-21/h3,5,7-11,13,17-18,20H,4,6,12,14-16H2,1-2H3/t20-/m1/s1
InChIKeyWBLVXHHMEMQCMI-HXUWFJFHSA-N
MW459.62 g/mol
LogP5.11
Rot. Bonds7

About 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 95153701) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
PubChem CID95153701
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1ccc(-c2csc3ncnc(N4CCC[C@H](CN(C)Cc5cccnc5)C4)c23)cc1
InChIInChI=1S/C26H29N5OS/c1-30(14-19-5-3-11-27-13-19)15-20-6-4-12-31(16-20)25-24-23(17-33-26(24)29-18-28-25)21-7-9-22(32-2)10-8-21/h3,5,7-11,13,17-18,20H,4,6,12,14-16H2,1-2H3/t20-/m1/s1
InChIKeyWBLVXHHMEMQCMI-HXUWFJFHSA-N
XLogP5.11
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (CID 95153701) is 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is COc1ccc(-c2csc3ncnc(N4CCC[C@H](CN(C)Cc5cccnc5)C4)c23)cc1.
What is the InChIKey of 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is WBLVXHHMEMQCMI-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-30(14-19-5-3-11-27-13-19)15-20-6-4-12-31(16-20)25-24-23(17-33-26(24)29-18-28-25)21-7-9-22(32-2)10-8-21/h3,5,7-11,13,17-18,20H,4,6,12,14-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 459.62 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 95153701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).