[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium

C29H23F3N5O3+ — CID 163841430

IUPAC[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium
SMILESCOc1c(F)cc(C(=[NH2+])c2c(N)ncnc2NC(C)c2oc3ccccc3c(=O)c2-c2cccc(F)c2)cc1F
InChIInChI=1S/C29H22F3N5O3/c1-14(26-22(15-6-5-7-17(30)10-15)25(38)18-8-3-4-9-21(18)40-26)37-29-23(28(34)35-13-36-29)24(33)16-11-19(31)27(39-2)20(32)12-16/h3-14,33H,1-2H3,(H3,34,35,36,37)/p+1
InChIKeyOMIPECYJVMUJBL-UHFFFAOYSA-O
MW546.53 g/mol
LogP4.03
Rot. Bonds7

About [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium

[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium (PubChem CID 163841430) has the molecular formula C29H23F3N5O3+ and a molecular weight of 546.53 g/mol. Its IUPAC name is [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium.

Molecular Properties

Compound Name[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium
PubChem CID163841430
Molecular FormulaC29H23F3N5O3+
Molecular Weight546.53 g/mol
Exact Mass546.17
IUPAC Name[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium
SMILESCOc1c(F)cc(C(=[NH2+])c2c(N)ncnc2NC(C)c2oc3ccccc3c(=O)c2-c2cccc(F)c2)cc1F
InChIInChI=1S/C29H22F3N5O3/c1-14(26-22(15-6-5-7-17(30)10-15)25(38)18-8-3-4-9-21(18)40-26)37-29-23(28(34)35-13-36-29)24(33)16-11-19(31)27(39-2)20(32)12-16/h3-14,33H,1-2H3,(H3,34,35,36,37)/p+1
InChIKeyOMIPECYJVMUJBL-UHFFFAOYSA-O
XLogP4.03
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium?
The IUPAC name of [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium (CID 163841430) is [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium.
What is the SMILES notation for [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium?
The canonical SMILES for [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium is COc1c(F)cc(C(=[NH2+])c2c(N)ncnc2NC(C)c2oc3ccccc3c(=O)c2-c2cccc(F)c2)cc1F.
What is the InChIKey of [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium?
The InChIKey is OMIPECYJVMUJBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H22F3N5O3/c1-14(26-22(15-6-5-7-17(30)10-15)25(38)18-8-3-4-9-21(18)40-26)37-29-23(28(34)35-13-36-29)24(33)16-11-19(31)27(39-2)20(32)12-16/h3-14,33H,1-2H3,(H3,34,35,36,37)/p+1.
What are the key properties of [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium?
[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium has a molecular weight of 546.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium is sourced from PubChem (CID 163841430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).