6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine

C25H22ClN7O2 — CID 11504069

IUPAC6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC5CNCC5O4)cc23)ccc1OCc1ccccn1
InChIInChI=1S/C25H22ClN7O2/c26-19-10-16(5-7-22(19)34-13-17-3-1-2-8-28-17)31-24-18-9-15(4-6-20(18)29-14-30-24)32-25-33-21-11-27-12-23(21)35-25/h1-10,14,21,23,27H,11-13H2,(H,32,33)(H,29,30,31)
InChIKeyKQDVDINVRJNBJA-UHFFFAOYSA-N
MW487.95 g/mol
LogP4.14
Rot. Bonds6

About 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine

6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine (PubChem CID 11504069) has the molecular formula C25H22ClN7O2 and a molecular weight of 487.95 g/mol. Its IUPAC name is 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine
PubChem CID11504069
Molecular FormulaC25H22ClN7O2
Molecular Weight487.95 g/mol
Exact Mass487.15
IUPAC Name6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC5CNCC5O4)cc23)ccc1OCc1ccccn1
InChIInChI=1S/C25H22ClN7O2/c26-19-10-16(5-7-22(19)34-13-17-3-1-2-8-28-17)31-24-18-9-15(4-6-20(18)29-14-30-24)32-25-33-21-11-27-12-23(21)35-25/h1-10,14,21,23,27H,11-13H2,(H,32,33)(H,29,30,31)
InChIKeyKQDVDINVRJNBJA-UHFFFAOYSA-N
XLogP4.14
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine?
The IUPAC name of 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine (CID 11504069) is 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine.
What is the SMILES notation for 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine?
The canonical SMILES for 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine is Clc1cc(Nc2ncnc3ccc(NC4=NC5CNCC5O4)cc23)ccc1OCc1ccccn1.
What is the InChIKey of 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine?
The InChIKey is KQDVDINVRJNBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O2/c26-19-10-16(5-7-22(19)34-13-17-3-1-2-8-28-17)31-24-18-9-15(4-6-20(18)29-14-30-24)32-25-33-21-11-27-12-23(21)35-25/h1-10,14,21,23,27H,11-13H2,(H,32,33)(H,29,30,31).
What are the key properties of 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine?
6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine has a molecular weight of 487.95 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine is sourced from PubChem (CID 11504069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).