[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone

C41H52N16O3S — CID 178031117

IUPAC[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone
SMILESCOc1c(C)cnc(Cn2cnc3c(NCCN4CCN(C(=O)C5CCN(Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)nc(N)nc32)c1C
InChIInChI=1S/C41H52N16O3S/c1-25-19-45-31(26(2)33(25)59-3)23-57-24-48-32-36(51-41(43)52-37(32)57)44-6-9-53-10-12-56(13-11-53)39(58)27-4-7-54(8-5-27)22-29-18-30-34(61-29)38(55-14-16-60-17-15-55)50-35(49-30)28-20-46-40(42)47-21-28/h18-21,24,27H,4-17,22-23H2,1-3H3,(H2,42,46,47)(H3,43,44,51,52)
InChIKeyRLJBFPAMIXVWHO-UHFFFAOYSA-N
MW849.04 g/mol
LogP2.83
Rot. Bonds12

About [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone

[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone (PubChem CID 178031117) has the molecular formula C41H52N16O3S and a molecular weight of 849.04 g/mol. Its IUPAC name is [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone
PubChem CID178031117
Molecular FormulaC41H52N16O3S
Molecular Weight849.04 g/mol
Exact Mass848.41
IUPAC Name[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone
SMILESCOc1c(C)cnc(Cn2cnc3c(NCCN4CCN(C(=O)C5CCN(Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)nc(N)nc32)c1C
InChIInChI=1S/C41H52N16O3S/c1-25-19-45-31(26(2)33(25)59-3)23-57-24-48-32-36(51-41(43)52-37(32)57)44-6-9-53-10-12-56(13-11-53)39(58)27-4-7-54(8-5-27)22-29-18-30-34(61-29)38(55-14-16-60-17-15-55)50-35(49-30)28-20-46-40(42)47-21-28/h18-21,24,27H,4-17,22-23H2,1-3H3,(H2,42,46,47)(H3,43,44,51,52)
InChIKeyRLJBFPAMIXVWHO-UHFFFAOYSA-N
XLogP2.83
TPSA220.61 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.04
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone (CID 178031117) is [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone is COc1c(C)cnc(Cn2cnc3c(NCCN4CCN(C(=O)C5CCN(Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)nc(N)nc32)c1C.
What is the InChIKey of [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is RLJBFPAMIXVWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N16O3S/c1-25-19-45-31(26(2)33(25)59-3)23-57-24-48-32-36(51-41(43)52-37(32)57)44-6-9-53-10-12-56(13-11-53)39(58)27-4-7-54(8-5-27)22-29-18-30-34(61-29)38(55-14-16-60-17-15-55)50-35(49-30)28-20-46-40(42)47-21-28/h18-21,24,27H,4-17,22-23H2,1-3H3,(H2,42,46,47)(H3,43,44,51,52).
What are the key properties of [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone?
[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 849.04 g/mol, XLogP of 2.83, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperazin-1-yl]-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 178031117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).