2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine

C29H36F2N6O2S — CID 130332613

IUPAC2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
SMILESCOc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIInChI=1S/C29H36F2N6O2S/c1-20(2)36-8-6-35(7-9-36)19-21-14-24(30)28(25(31)15-21)26-16-22(4-5-32-26)34-40-27-17-23(18-33-29(27)38-3)37-10-12-39-13-11-37/h4-5,14-18,20H,6-13,19H2,1-3H3,(H,32,34)
InChIKeyHEROISIHNYTQPT-UHFFFAOYSA-N
MW570.71 g/mol
LogP4.91
Rot. Bonds9

About 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine

2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine (PubChem CID 130332613) has the molecular formula C29H36F2N6O2S and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
PubChem CID130332613
Molecular FormulaC29H36F2N6O2S
Molecular Weight570.71 g/mol
Exact Mass570.26
IUPAC Name2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
SMILESCOc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIInChI=1S/C29H36F2N6O2S/c1-20(2)36-8-6-35(7-9-36)19-21-14-24(30)28(25(31)15-21)26-16-22(4-5-32-26)34-40-27-17-23(18-33-29(27)38-3)37-10-12-39-13-11-37/h4-5,14-18,20H,6-13,19H2,1-3H3,(H,32,34)
InChIKeyHEROISIHNYTQPT-UHFFFAOYSA-N
XLogP4.91
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
The IUPAC name of 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine (CID 130332613) is 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine.
What is the SMILES notation for 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
The canonical SMILES for 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine is COc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1.
What is the InChIKey of 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
The InChIKey is HEROISIHNYTQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O2S/c1-20(2)36-8-6-35(7-9-36)19-21-14-24(30)28(25(31)15-21)26-16-22(4-5-32-26)34-40-27-17-23(18-33-29(27)38-3)37-10-12-39-13-11-37/h4-5,14-18,20H,6-13,19H2,1-3H3,(H,32,34).
What are the key properties of 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine has a molecular weight of 570.71 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine is sourced from PubChem (CID 130332613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).