N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

C21H22FN5O — CID 90837824

IUPACN-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
SMILESCOC1C=CC(F)=CC1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C21H22FN5O/c1-13(2)27-12-16(15-6-8-23-11-19(15)27)17-7-9-24-21(25-17)26-18-10-14(22)4-5-20(18)28-3/h4-13,18,20H,1-3H3,(H,24,25,26)
InChIKeyQAJBVJWIOCXRAD-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.29
Rot. Bonds5

About N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 90837824) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
PubChem CID90837824
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC NameN-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
SMILESCOC1C=CC(F)=CC1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C21H22FN5O/c1-13(2)27-12-16(15-6-8-23-11-19(15)27)17-7-9-24-21(25-17)26-18-10-14(22)4-5-20(18)28-3/h4-13,18,20H,1-3H3,(H,24,25,26)
InChIKeyQAJBVJWIOCXRAD-UHFFFAOYSA-N
XLogP4.29
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (CID 90837824) is N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is COC1C=CC(F)=CC1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is QAJBVJWIOCXRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-13(2)27-12-16(15-6-8-23-11-19(15)27)17-7-9-24-21(25-17)26-18-10-14(22)4-5-20(18)28-3/h4-13,18,20H,1-3H3,(H,24,25,26).
What are the key properties of N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 379.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 90837824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).