CID 174022933

C28H34BN7O4S — CID 174022933

IUPAC—
SMILES[B]SC(C)CCC(=O)NCC(C)Oc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1
InChIInChI=1S/C28H34BN7O4S/c1-18(15-32-25(37)8-3-19(2)41-29)40-21-6-4-20(5-7-21)22-17-33-27(30)26(34-22)28(38)35-23-16-31-10-9-24(23)36-11-13-39-14-12-36/h4-7,9-10,16-19H,3,8,11-15H2,1-2H3,(H2,30,33)(H,32,37)(H,35,38)
InChIKeyRPNNVOHGAYXOGZ-UHFFFAOYSA-N
MW575.50 g/mol
LogP3.08
Rot. Bonds12

About CID 174022933

CID 174022933 (PubChem CID 174022933) has the molecular formula C28H34BN7O4S and a molecular weight of 575.50 g/mol.

Molecular Properties

Compound NameCID 174022933
PubChem CID174022933
Molecular FormulaC28H34BN7O4S
Molecular Weight575.50 g/mol
Exact Mass575.25
IUPAC Name—
SMILES[B]SC(C)CCC(=O)NCC(C)Oc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1
InChIInChI=1S/C28H34BN7O4S/c1-18(15-32-25(37)8-3-19(2)41-29)40-21-6-4-20(5-7-21)22-17-33-27(30)26(34-22)28(38)35-23-16-31-10-9-24(23)36-11-13-39-14-12-36/h4-7,9-10,16-19H,3,8,11-15H2,1-2H3,(H2,30,33)(H,32,37)(H,35,38)
InChIKeyRPNNVOHGAYXOGZ-UHFFFAOYSA-N
XLogP3.08
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-[4-(8-methyl-5-oxo-8-sulfanylnonan-2-yl)oxyphenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167567544
3-amino-6-[4-(aminomethyl)phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 137357434
CID 174022880
CID 174022880
CID 174022831
CID 174022831
3-amino-6-[4-[(1-iodopiperidin-4-yl)-methylamino]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167178633
(3S,4R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]pyrrolidine-3-carboxylic acid
CID 167178609
3-amino-6-(3-methoxy-2,3-dihydro-1H-inden-5-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167697728
3-amino-6-(4-iodo-2,3-dihydro-1,4-benzoxazin-7-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167178628
3-amino-6-[4-[[[(2S)-1-iodopyrrolidine-2-carbonyl]amino]methyl]phenyl]-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167178568
3-amino-6-(1-methoxy-2,3-dihydro-1H-inden-5-yl)-N-(4-morpholin-4-yl-3-pyridinyl)pyrazine-2-carboxamide
CID 167710858
tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156743361
benzyl N-[2-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]ethyl]carbamate;ethane
CID 156743329

Frequently Asked Questions

What is the IUPAC name of CID 174022933?
The IUPAC name of CID 174022933 (CID 174022933) is not available.
What is the SMILES notation for CID 174022933?
The canonical SMILES for CID 174022933 is [B]SC(C)CCC(=O)NCC(C)Oc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1.
What is the InChIKey of CID 174022933?
The InChIKey is RPNNVOHGAYXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BN7O4S/c1-18(15-32-25(37)8-3-19(2)41-29)40-21-6-4-20(5-7-21)22-17-33-27(30)26(34-22)28(38)35-23-16-31-10-9-24(23)36-11-13-39-14-12-36/h4-7,9-10,16-19H,3,8,11-15H2,1-2H3,(H2,30,33)(H,32,37)(H,35,38).
What are the key properties of CID 174022933?
CID 174022933 has a molecular weight of 575.50 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174022933 is sourced from PubChem (CID 174022933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).