(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one

C21H29N5O2S — CID 125174698

IUPAC(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one
SMILESO=C1CO[C@@H](CNc2ncnc3ccsc23)CN1CC1CCN(CC2CC2)CC1
InChIInChI=1S/C21H29N5O2S/c27-19-13-28-17(9-22-21-20-18(5-8-29-20)23-14-24-21)12-26(19)11-16-3-6-25(7-4-16)10-15-1-2-15/h5,8,14-17H,1-4,6-7,9-13H2,(H,22,23,24)/t17-/m0/s1
InChIKeyGMKVJMRIIIMHIW-KRWDZBQOSA-N
MW415.56 g/mol
LogP2.45
Rot. Bonds7

About (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one

(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one (PubChem CID 125174698) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one.

Molecular Properties

Compound Name(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one
PubChem CID125174698
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one
SMILESO=C1CO[C@@H](CNc2ncnc3ccsc23)CN1CC1CCN(CC2CC2)CC1
InChIInChI=1S/C21H29N5O2S/c27-19-13-28-17(9-22-21-20-18(5-8-29-20)23-14-24-21)12-26(19)11-16-3-6-25(7-4-16)10-15-1-2-15/h5,8,14-17H,1-4,6-7,9-13H2,(H,22,23,24)/t17-/m0/s1
InChIKeyGMKVJMRIIIMHIW-KRWDZBQOSA-N
XLogP2.45
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one?
The IUPAC name of (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one (CID 125174698) is (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one.
What is the SMILES notation for (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one?
The canonical SMILES for (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one is O=C1CO[C@@H](CNc2ncnc3ccsc23)CN1CC1CCN(CC2CC2)CC1.
What is the InChIKey of (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one?
The InChIKey is GMKVJMRIIIMHIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O2S/c27-19-13-28-17(9-22-21-20-18(5-8-29-20)23-14-24-21)12-26(19)11-16-3-6-25(7-4-16)10-15-1-2-15/h5,8,14-17H,1-4,6-7,9-13H2,(H,22,23,24)/t17-/m0/s1.
What are the key properties of (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one?
(6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one has a molecular weight of 415.56 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-6-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholin-3-one is sourced from PubChem (CID 125174698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).