N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide

C28H28FN9O3 — CID 154988982

IUPACN-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2cc(F)nc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C28H28FN9O3/c1-2-25(39)32-19-14-38(15-19)20-11-23(29)35-24(12-20)36-28(40)33-18-5-3-17(4-6-18)22-13-21-26(34-22)30-16-31-27(21)37-7-9-41-10-8-37/h2-6,11-13,16,19H,1,7-10,14-15H2,(H,32,39)(H,30,31,34)(H2,33,35,36,40)
InChIKeyRMJQFWFYRHQKTP-UHFFFAOYSA-N
MW557.59 g/mol
LogP3.13
Rot. Bonds7

About N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide

N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide (PubChem CID 154988982) has the molecular formula C28H28FN9O3 and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide
PubChem CID154988982
Molecular FormulaC28H28FN9O3
Molecular Weight557.59 g/mol
Exact Mass557.23
IUPAC NameN-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2cc(F)nc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C28H28FN9O3/c1-2-25(39)32-19-14-38(15-19)20-11-23(29)35-24(12-20)36-28(40)33-18-5-3-17(4-6-18)22-13-21-26(34-22)30-16-31-27(21)37-7-9-41-10-8-37/h2-6,11-13,16,19H,1,7-10,14-15H2,(H,32,39)(H,30,31,34)(H2,33,35,36,40)
InChIKeyRMJQFWFYRHQKTP-UHFFFAOYSA-N
XLogP3.13
TPSA140.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide (CID 154988982) is N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2cc(F)nc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.
What is the InChIKey of N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide?
The InChIKey is RMJQFWFYRHQKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O3/c1-2-25(39)32-19-14-38(15-19)20-11-23(29)35-24(12-20)36-28(40)33-18-5-3-17(4-6-18)22-13-21-26(34-22)30-16-31-27(21)37-7-9-41-10-8-37/h2-6,11-13,16,19H,1,7-10,14-15H2,(H,32,39)(H,30,31,34)(H2,33,35,36,40).
What are the key properties of N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide?
N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 557.59 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 154988982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).