N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide

C27H26FN7O2 — CID 175011522

IUPACN-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(F)ccc3cnc(Nc4ccc([C@H]5OCCNC5CN)nc4)nc23)c1
InChIInChI=1S/C27H26FN7O2/c1-2-23(36)33-18-5-3-4-16(12-18)24-20(28)8-6-17-14-32-27(35-25(17)24)34-19-7-9-21(31-15-19)26-22(13-29)30-10-11-37-26/h2-9,12,14-15,22,26,30H,1,10-11,13,29H2,(H,33,36)(H,32,34,35)/t22?,26-/m1/s1
InChIKeyZTRRWVFKGSECLQ-ZWAGFTRDSA-N
MW499.55 g/mol
LogP3.69
Rot. Bonds7

About N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 175011522) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID175011522
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC NameN-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(F)ccc3cnc(Nc4ccc([C@H]5OCCNC5CN)nc4)nc23)c1
InChIInChI=1S/C27H26FN7O2/c1-2-23(36)33-18-5-3-4-16(12-18)24-20(28)8-6-17-14-32-27(35-25(17)24)34-19-7-9-21(31-15-19)26-22(13-29)30-10-11-37-26/h2-9,12,14-15,22,26,30H,1,10-11,13,29H2,(H,33,36)(H,32,34,35)/t22?,26-/m1/s1
InChIKeyZTRRWVFKGSECLQ-ZWAGFTRDSA-N
XLogP3.69
TPSA127.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide (CID 175011522) is N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(F)ccc3cnc(Nc4ccc([C@H]5OCCNC5CN)nc4)nc23)c1.
What is the InChIKey of N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is ZTRRWVFKGSECLQ-ZWAGFTRDSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-2-23(36)33-18-5-3-4-16(12-18)24-20(28)8-6-17-14-32-27(35-25(17)24)34-19-7-9-21(31-15-19)26-22(13-29)30-10-11-37-26/h2-9,12,14-15,22,26,30H,1,10-11,13,29H2,(H,33,36)(H,32,34,35)/t22?,26-/m1/s1.
What are the key properties of N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 499.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175011522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).