N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide

C28H35ClN10O3 — CID 176989817

IUPACN'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2/C(N)=N/N(C)N)c2c(c1)c(=O)n(C)c1c(C3CCN(C(=O)CO)CC3)ncn21
InChIInChI=1S/C28H35ClN10O3/c1-15-11-18(16(2)33-20-5-6-21(29)34-24(20)26(30)35-37(4)31)25-19(12-15)28(42)36(3)27-23(32-14-39(25)27)17-7-9-38(10-8-17)22(41)13-40/h5-6,11-12,14,16-17,33,40H,7-10,13,31H2,1-4H3,(H2,30,35)
InChIKeyQGHXZRPIFZUNIO-UHFFFAOYSA-N
MW595.11 g/mol
LogP1.84
Rot. Bonds7

About N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide

N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide (PubChem CID 176989817) has the molecular formula C28H35ClN10O3 and a molecular weight of 595.11 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide
PubChem CID176989817
Molecular FormulaC28H35ClN10O3
Molecular Weight595.11 g/mol
Exact Mass594.26
IUPAC NameN'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2/C(N)=N/N(C)N)c2c(c1)c(=O)n(C)c1c(C3CCN(C(=O)CO)CC3)ncn21
InChIInChI=1S/C28H35ClN10O3/c1-15-11-18(16(2)33-20-5-6-21(29)34-24(20)26(30)35-37(4)31)25-19(12-15)28(42)36(3)27-23(32-14-39(25)27)17-7-9-38(10-8-17)22(41)13-40/h5-6,11-12,14,16-17,33,40H,7-10,13,31H2,1-4H3,(H2,30,35)
InChIKeyQGHXZRPIFZUNIO-UHFFFAOYSA-N
XLogP1.84
TPSA172.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.11
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide?
The IUPAC name of N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide (CID 176989817) is N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide?
The canonical SMILES for N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide is Cc1cc(C(C)Nc2ccc(Cl)nc2/C(N)=N/N(C)N)c2c(c1)c(=O)n(C)c1c(C3CCN(C(=O)CO)CC3)ncn21.
What is the InChIKey of N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide?
The InChIKey is QGHXZRPIFZUNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN10O3/c1-15-11-18(16(2)33-20-5-6-21(29)34-24(20)26(30)35-37(4)31)25-19(12-15)28(42)36(3)27-23(32-14-39(25)27)17-7-9-38(10-8-17)22(41)13-40/h5-6,11-12,14,16-17,33,40H,7-10,13,31H2,1-4H3,(H2,30,35).
What are the key properties of N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide?
N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide has a molecular weight of 595.11 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide is sourced from PubChem (CID 176989817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).