3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide

C26H29IN8O3 — CID 167178568

IUPAC3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(CNC(=O)[C@@H]3CCCN3I)cc2)nc1C(=O)Nc1cnccc1N1CCOCC1
InChIInChI=1S/C26H29IN8O3/c27-35-9-1-2-22(35)25(36)31-14-17-3-5-18(6-4-17)19-16-30-24(28)23(32-19)26(37)33-20-15-29-8-7-21(20)34-10-12-38-13-11-34/h3-8,15-16,22H,1-2,9-14H2,(H2,28,30)(H,31,36)(H,33,37)/t22-/m0/s1
InChIKeyXPHNWIKTTKITAM-QFIPXVFZSA-N
MW628.48 g/mol
LogP2.64
Rot. Bonds7

About 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide

3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (PubChem CID 167178568) has the molecular formula C26H29IN8O3 and a molecular weight of 628.48 g/mol. Its IUPAC name is 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
PubChem CID167178568
Molecular FormulaC26H29IN8O3
Molecular Weight628.48 g/mol
Exact Mass628.14
IUPAC Name3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(CNC(=O)[C@@H]3CCCN3I)cc2)nc1C(=O)Nc1cnccc1N1CCOCC1
InChIInChI=1S/C26H29IN8O3/c27-35-9-1-2-22(35)25(36)31-14-17-3-5-18(6-4-17)19-16-30-24(28)23(32-19)26(37)33-20-15-29-8-7-21(20)34-10-12-38-13-11-34/h3-8,15-16,22H,1-2,9-14H2,(H2,28,30)(H,31,36)(H,33,37)/t22-/m0/s1
InChIKeyXPHNWIKTTKITAM-QFIPXVFZSA-N
XLogP2.64
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.48
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide (CID 167178568) is 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is Nc1ncc(-c2ccc(CNC(=O)[C@@H]3CCCN3I)cc2)nc1C(=O)Nc1cnccc1N1CCOCC1.
What is the InChIKey of 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
The InChIKey is XPHNWIKTTKITAM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29IN8O3/c27-35-9-1-2-22(35)25(36)31-14-17-3-5-18(6-4-17)19-16-30-24(28)23(32-19)26(37)33-20-15-29-8-7-21(20)34-10-12-38-13-11-34/h3-8,15-16,22H,1-2,9-14H2,(H2,28,30)(H,31,36)(H,33,37)/t22-/m0/s1.
What are the key properties of 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide?
3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 628.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 167178568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).