N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine

C27H28N6O2S — CID 90919494

IUPACN-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)c1
InChIInChI=1S/C27H28N6O2S/c1-17(18-5-3-6-19(13-18)34-2)28-15-20-14-24-25(36-20)27(33-9-11-35-12-10-33)31-26(30-24)21-7-4-8-23-22(21)16-29-32-23/h3-8,13-14,16-17,28H,9-12,15H2,1-2H3,(H,29,32)
InChIKeyYGKLIYFYHVAUIK-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.93
Rot. Bonds7

About N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine

N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 90919494) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID90919494
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC NameN-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)c1
InChIInChI=1S/C27H28N6O2S/c1-17(18-5-3-6-19(13-18)34-2)28-15-20-14-24-25(36-20)27(33-9-11-35-12-10-33)31-26(30-24)21-7-4-8-23-22(21)16-29-32-23/h3-8,13-14,16-17,28H,9-12,15H2,1-2H3,(H,29,32)
InChIKeyYGKLIYFYHVAUIK-UHFFFAOYSA-N
XLogP4.93
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine (CID 90919494) is N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc(C(C)NCc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)c1.
What is the InChIKey of N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is YGKLIYFYHVAUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-17(18-5-3-6-19(13-18)34-2)28-15-20-14-24-25(36-20)27(33-9-11-35-12-10-33)31-26(30-24)21-7-4-8-23-22(21)16-29-32-23/h3-8,13-14,16-17,28H,9-12,15H2,1-2H3,(H,29,32).
What are the key properties of N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine?
N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 500.63 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 90919494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).