2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine

C26H30FN5O2S — CID 130332573

IUPAC2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
SMILESCOc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2ccc(CN3CCCC3)cc2F)c1
InChIInChI=1S/C26H30FN5O2S/c1-33-26-25(16-21(17-29-26)32-10-12-34-13-11-32)35-30-20-6-7-28-24(15-20)22-5-4-19(14-23(22)27)18-31-8-2-3-9-31/h4-7,14-17H,2-3,8-13,18H2,1H3,(H,28,30)
InChIKeyKTZQAHBWUPZOMY-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.84
Rot. Bonds8

About 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine

2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine (PubChem CID 130332573) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
PubChem CID130332573
Molecular FormulaC26H30FN5O2S
Molecular Weight495.62 g/mol
Exact Mass495.21
IUPAC Name2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
SMILESCOc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2ccc(CN3CCCC3)cc2F)c1
InChIInChI=1S/C26H30FN5O2S/c1-33-26-25(16-21(17-29-26)32-10-12-34-13-11-32)35-30-20-6-7-28-24(15-20)22-5-4-19(14-23(22)27)18-31-8-2-3-9-31/h4-7,14-17H,2-3,8-13,18H2,1H3,(H,28,30)
InChIKeyKTZQAHBWUPZOMY-UHFFFAOYSA-N
XLogP4.84
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
The IUPAC name of 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine (CID 130332573) is 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine.
What is the SMILES notation for 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
The canonical SMILES for 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine is COc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2ccc(CN3CCCC3)cc2F)c1.
What is the InChIKey of 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
The InChIKey is KTZQAHBWUPZOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c1-33-26-25(16-21(17-29-26)32-10-12-34-13-11-32)35-30-20-6-7-28-24(15-20)22-5-4-19(14-23(22)27)18-31-8-2-3-9-31/h4-7,14-17H,2-3,8-13,18H2,1H3,(H,28,30).
What are the key properties of 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine has a molecular weight of 495.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine is sourced from PubChem (CID 130332573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).