N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide

C25H27N7O3S — CID 25109139

IUPACN-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)(C)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1
InChIInChI=1S/C25H27N7O3S/c1-25(2,31-23(33)15-4-6-17(34-3)7-5-15)19-12-18-20(36-19)22(32-8-10-35-11-9-32)30-21(29-18)16-13-27-24(26)28-14-16/h4-7,12-14H,8-11H2,1-3H3,(H,31,33)(H2,26,27,28)
InChIKeyOKXNNRJCUOLWCV-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.24
Rot. Bonds6

About N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide

N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide (PubChem CID 25109139) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide
PubChem CID25109139
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC NameN-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)(C)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1
InChIInChI=1S/C25H27N7O3S/c1-25(2,31-23(33)15-4-6-17(34-3)7-5-15)19-12-18-20(36-19)22(32-8-10-35-11-9-32)30-21(29-18)16-13-27-24(26)28-14-16/h4-7,12-14H,8-11H2,1-3H3,(H,31,33)(H2,26,27,28)
InChIKeyOKXNNRJCUOLWCV-UHFFFAOYSA-N
XLogP3.24
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide (CID 25109139) is N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)(C)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1.
What is the InChIKey of N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide?
The InChIKey is OKXNNRJCUOLWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-25(2,31-23(33)15-4-6-17(34-3)7-5-15)19-12-18-20(36-19)22(32-8-10-35-11-9-32)30-21(29-18)16-13-27-24(26)28-14-16/h4-7,12-14H,8-11H2,1-3H3,(H,31,33)(H2,26,27,28).
What are the key properties of N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide?
N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide has a molecular weight of 505.60 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 25109139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).