2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde

C33H50FN5O7 — CID 174188946

IUPAC2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde
SMILESCCCc1cnc(N2CCC(CCCOc3ccc(C(C=O)N4CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC4)c(F)c3)CC2)nc1
InChIInChI=1S/C33H50FN5O7/c1-2-4-24-18-35-33(36-19-24)39-10-8-23(9-11-39)5-3-16-46-25-6-7-26(27(34)17-25)28(21-40)38-14-12-37(13-15-38)20-29(42)31(44)32(45)30(43)22-41/h6-7,17-19,21,23,28-32,41-45H,2-5,8-16,20,22H2,1H3/t28?,29-,30+,31+,32+/m0/s1
InChIKeyBQNPGJVFBBJTQT-UCRWZGRDSA-N
MW647.79 g/mol
LogP0.94
Rot. Bonds17

About 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde

2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde (PubChem CID 174188946) has the molecular formula C33H50FN5O7 and a molecular weight of 647.79 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde
PubChem CID174188946
Molecular FormulaC33H50FN5O7
Molecular Weight647.79 g/mol
Exact Mass647.37
IUPAC Name2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde
SMILESCCCc1cnc(N2CCC(CCCOc3ccc(C(C=O)N4CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC4)c(F)c3)CC2)nc1
InChIInChI=1S/C33H50FN5O7/c1-2-4-24-18-35-33(36-19-24)39-10-8-23(9-11-39)5-3-16-46-25-6-7-26(27(34)17-25)28(21-40)38-14-12-37(13-15-38)20-29(42)31(44)32(45)30(43)22-41/h6-7,17-19,21,23,28-32,41-45H,2-5,8-16,20,22H2,1H3/t28?,29-,30+,31+,32+/m0/s1
InChIKeyBQNPGJVFBBJTQT-UCRWZGRDSA-N
XLogP0.94
TPSA162.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde (CID 174188946) is 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde is CCCc1cnc(N2CCC(CCCOc3ccc(C(C=O)N4CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC4)c(F)c3)CC2)nc1.
What is the InChIKey of 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde?
The InChIKey is BQNPGJVFBBJTQT-UCRWZGRDSA-N. The full InChI is InChI=1S/C33H50FN5O7/c1-2-4-24-18-35-33(36-19-24)39-10-8-23(9-11-39)5-3-16-46-25-6-7-26(27(34)17-25)28(21-40)38-14-12-37(13-15-38)20-29(42)31(44)32(45)30(43)22-41/h6-7,17-19,21,23,28-32,41-45H,2-5,8-16,20,22H2,1H3/t28?,29-,30+,31+,32+/m0/s1.
What are the key properties of 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde?
2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde has a molecular weight of 647.79 g/mol, XLogP of 0.94, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 174188946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).