[3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol

C28H28FN5OS — CID 126723954

IUPAC[3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol
SMILESC=N/C=C\C(=C(/C)F)c1nc(NC[C@@H](N)Cc2ccccc2)c2scc(-c3cccc(CO)c3)c2n1
InChIInChI=1S/C28H28FN5OS/c1-18(29)23(11-12-31-2)27-33-25-24(21-10-6-9-20(13-21)16-35)17-36-26(25)28(34-27)32-15-22(30)14-19-7-4-3-5-8-19/h3-13,17,22,35H,2,14-16,30H2,1H3,(H,32,33,34)/b12-11-,23-18-/t22-/m0/s1
InChIKeyAKNCXXQZRQECOM-ZDJDMZOCSA-N
MW501.63 g/mol
LogP5.75
Rot. Bonds10

About [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol

[3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol (PubChem CID 126723954) has the molecular formula C28H28FN5OS and a molecular weight of 501.63 g/mol. Its IUPAC name is [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol
PubChem CID126723954
Molecular FormulaC28H28FN5OS
Molecular Weight501.63 g/mol
Exact Mass501.20
IUPAC Name[3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol
SMILESC=N/C=C\C(=C(/C)F)c1nc(NC[C@@H](N)Cc2ccccc2)c2scc(-c3cccc(CO)c3)c2n1
InChIInChI=1S/C28H28FN5OS/c1-18(29)23(11-12-31-2)27-33-25-24(21-10-6-9-20(13-21)16-35)17-36-26(25)28(34-27)32-15-22(30)14-19-7-4-3-5-8-19/h3-13,17,22,35H,2,14-16,30H2,1H3,(H,32,33,34)/b12-11-,23-18-/t22-/m0/s1
InChIKeyAKNCXXQZRQECOM-ZDJDMZOCSA-N
XLogP5.75
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol with MolForge

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Related Compounds

1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123721771
1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123590739
1-N-[7-(2-methylpyrazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123944345
1-N-(7-chloro-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-phenylpropane-1,2-diamine
CID 123274491
1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123805448
1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol
CID 137426052
(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine
CID 70023723
1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine
CID 23000369
1-N-[7-(4-fluorobut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123343623
1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 134312493
1-N-[7-(3-iminopropanimidoyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123938766
2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 154957120

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol?
The IUPAC name of [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol (CID 126723954) is [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol.
What is the SMILES notation for [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol?
The canonical SMILES for [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol is C=N/C=C\C(=C(/C)F)c1nc(NC[C@@H](N)Cc2ccccc2)c2scc(-c3cccc(CO)c3)c2n1.
What is the InChIKey of [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol?
The InChIKey is AKNCXXQZRQECOM-ZDJDMZOCSA-N. The full InChI is InChI=1S/C28H28FN5OS/c1-18(29)23(11-12-31-2)27-33-25-24(21-10-6-9-20(13-21)16-35)17-36-26(25)28(34-27)32-15-22(30)14-19-7-4-3-5-8-19/h3-13,17,22,35H,2,14-16,30H2,1H3,(H,32,33,34)/b12-11-,23-18-/t22-/m0/s1.
What are the key properties of [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol?
[3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol has a molecular weight of 501.63 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol is sourced from PubChem (CID 126723954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).