CID 156730761

C22H25BCl2N6O4 — CID 156730761

IUPAC—
SMILES[B]C(O)(O)n1ncc(Nc2ncc3cc(Cl)c(C4CCN([C@]5(C)COCC5O)CC4)cc3n2)c1Cl
InChIInChI=1S/C22H25BCl2N6O4/c1-21(11-35-10-18(21)32)30-4-2-12(3-5-30)14-7-16-13(6-15(14)24)8-26-20(28-16)29-17-9-27-31(19(17)25)22(23,33)34/h6-9,12,18,32-34H,2-5,10-11H2,1H3,(H,26,28,29)/t18?,21-/m1/s1
InChIKeyDGIMMLWAJBNZQJ-BDPMCISCSA-N
MW519.20 g/mol
LogP1.93
Rot. Bonds5

About CID 156730761

CID 156730761 (PubChem CID 156730761) has the molecular formula C22H25BCl2N6O4 and a molecular weight of 519.20 g/mol.

Molecular Properties

Compound NameCID 156730761
PubChem CID156730761
Molecular FormulaC22H25BCl2N6O4
Molecular Weight519.20 g/mol
Exact Mass518.14
IUPAC Name—
SMILES[B]C(O)(O)n1ncc(Nc2ncc3cc(Cl)c(C4CCN([C@]5(C)COCC5O)CC4)cc3n2)c1Cl
InChIInChI=1S/C22H25BCl2N6O4/c1-21(11-35-10-18(21)32)30-4-2-12(3-5-30)14-7-16-13(6-15(14)24)8-26-20(28-16)29-17-9-27-31(19(17)25)22(23,33)34/h6-9,12,18,32-34H,2-5,10-11H2,1H3,(H,26,28,29)/t18?,21-/m1/s1
InChIKeyDGIMMLWAJBNZQJ-BDPMCISCSA-N
XLogP1.93
TPSA128.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.20
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730834
4-[4-[6-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326767
4-[4-[6-chloro-2-[(3-chloro-1-methylpyrazol-5-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730575
(4R)-4-[4-(2,6-dichloroquinazolin-7-yl)piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326612
(3S,4S)-4-[4-[6-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 175881567
4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730857
(3R)-4-methyl-4-[4-[6-methyl-2-[(5-methyl-1-propylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 156730635
(3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 175881591
(3R,4R)-4-[4-[2-[(2,5-dimethylpyrazol-3-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326584
4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-chloroquinazolin-7-yl]-3-fluoropiperidin-1-yl]-4-methyloxolan-3-ol
CID 167326729
(4R)-4-[4-[6-chloro-2-[[1-cyclopropyl-5-(difluoromethyl)pyrazol-4-yl]amino]quinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 162748023
2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 167326498

Frequently Asked Questions

What is the IUPAC name of CID 156730761?
The IUPAC name of CID 156730761 (CID 156730761) is not available.
What is the SMILES notation for CID 156730761?
The canonical SMILES for CID 156730761 is [B]C(O)(O)n1ncc(Nc2ncc3cc(Cl)c(C4CCN([C@]5(C)COCC5O)CC4)cc3n2)c1Cl.
What is the InChIKey of CID 156730761?
The InChIKey is DGIMMLWAJBNZQJ-BDPMCISCSA-N. The full InChI is InChI=1S/C22H25BCl2N6O4/c1-21(11-35-10-18(21)32)30-4-2-12(3-5-30)14-7-16-13(6-15(14)24)8-26-20(28-16)29-17-9-27-31(19(17)25)22(23,33)34/h6-9,12,18,32-34H,2-5,10-11H2,1H3,(H,26,28,29)/t18?,21-/m1/s1.
What are the key properties of CID 156730761?
CID 156730761 has a molecular weight of 519.20 g/mol, XLogP of 1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156730761 is sourced from PubChem (CID 156730761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).