(2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one

C19H28N6O3S — CID 177381311

IUPAC(2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESCc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(N)nc12
InChIInChI=1S/C19H28N6O3S/c1-12-14(11-23-3-5-25(6-4-23)18(27)13(2)26)29-16-15(12)21-19(20)22-17(16)24-7-9-28-10-8-24/h13,26H,3-11H2,1-2H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyPKBYDFCWGJLABS-ZDUSSCGKSA-N
MW420.54 g/mol
LogP0.44
Rot. Bonds4

About (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 177381311) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
PubChem CID177381311
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name(2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESCc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(N)nc12
InChIInChI=1S/C19H28N6O3S/c1-12-14(11-23-3-5-25(6-4-23)18(27)13(2)26)29-16-15(12)21-19(20)22-17(16)24-7-9-28-10-8-24/h13,26H,3-11H2,1-2H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyPKBYDFCWGJLABS-ZDUSSCGKSA-N
XLogP0.44
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one (CID 177381311) is (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one is Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(N)nc12.
What is the InChIKey of (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is PKBYDFCWGJLABS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28N6O3S/c1-12-14(11-23-3-5-25(6-4-23)18(27)13(2)26)29-16-15(12)21-19(20)22-17(16)24-7-9-28-10-8-24/h13,26H,3-11H2,1-2H3,(H2,20,21,22)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 420.54 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 177381311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).