benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate

C30H30FN7O4 — CID 166026409

IUPACbenzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate
SMILESNc1ncc(-c2ccc(CCNC(=O)OCc3ccccc3)c(F)c2)nc1C(=O)Nc1cnccc1N1CCOCC1
InChIInChI=1S/C30H30FN7O4/c31-23-16-22(7-6-21(23)8-11-34-30(40)42-19-20-4-2-1-3-5-20)24-18-35-28(32)27(36-24)29(39)37-25-17-33-10-9-26(25)38-12-14-41-15-13-38/h1-7,9-10,16-18H,8,11-15,19H2,(H2,32,35)(H,34,40)(H,37,39)
InChIKeyBDPNVOCVAWAMJK-UHFFFAOYSA-N
MW571.61 g/mol
LogP3.82
Rot. Bonds9

About benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate

benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate (PubChem CID 166026409) has the molecular formula C30H30FN7O4 and a molecular weight of 571.61 g/mol. Its IUPAC name is benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate
PubChem CID166026409
Molecular FormulaC30H30FN7O4
Molecular Weight571.61 g/mol
Exact Mass571.23
IUPAC Namebenzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate
SMILESNc1ncc(-c2ccc(CCNC(=O)OCc3ccccc3)c(F)c2)nc1C(=O)Nc1cnccc1N1CCOCC1
InChIInChI=1S/C30H30FN7O4/c31-23-16-22(7-6-21(23)8-11-34-30(40)42-19-20-4-2-1-3-5-20)24-18-35-28(32)27(36-24)29(39)37-25-17-33-10-9-26(25)38-12-14-41-15-13-38/h1-7,9-10,16-18H,8,11-15,19H2,(H2,32,35)(H,34,40)(H,37,39)
InChIKeyBDPNVOCVAWAMJK-UHFFFAOYSA-N
XLogP3.82
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate (CID 166026409) is benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate is Nc1ncc(-c2ccc(CCNC(=O)OCc3ccccc3)c(F)c2)nc1C(=O)Nc1cnccc1N1CCOCC1.
What is the InChIKey of benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate?
The InChIKey is BDPNVOCVAWAMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O4/c31-23-16-22(7-6-21(23)8-11-34-30(40)42-19-20-4-2-1-3-5-20)24-18-35-28(32)27(36-24)29(39)37-25-17-33-10-9-26(25)38-12-14-41-15-13-38/h1-7,9-10,16-18H,8,11-15,19H2,(H2,32,35)(H,34,40)(H,37,39).
What are the key properties of benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate?
benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate has a molecular weight of 571.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-2-fluorophenyl]ethyl]carbamate is sourced from PubChem (CID 166026409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).